3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C75H88F2N24O11 — CID 160578644

IUPAC3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCC(C)(O)C4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCC(F)(F)C4)c(C#N)cn3)nc2C=O)C(=O)C1.COC1(C)CCN(c2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)C1
InChIInChI=1S/C26H32N8O4.C25H30N8O4.C24H26F2N8O3/c1-26(38-4)7-8-34(17-26)21-11-22(28-13-19(21)12-27)30-25(37)32(3)23-6-5-18(20(16-35)29-23)14-33-10-9-31(2)15-24(33)36;1-25(37)6-7-33(16-25)20-10-21(27-12-18(20)11-26)29-24(36)31(3)22-5-4-17(19(15-34)28-22)13-32-9-8-30(2)14-23(32)35;1-31-7-8-33(22(36)13-31)12-16-3-4-21(29-18(16)14-35)32(2)23(37)30-20-9-19(17(10-27)11-28-20)34-6-5-24(25,26)15-34/h5-6,11,13,16H,7-10,14-15,17H2,1-4H3,(H,28,30,37);4-5,10,12,15,37H,6-9,13-14,16H2,1-3H3,(H,27,29,36);3-4,9,11,14H,5-8,12-13,15H2,1-2H3,(H,28,30,37)
InChIKeyRBMDRMRFQMAYEB-UHFFFAOYSA-N
MW1539.68 g/mol
LogP4.73
Rot. Bonds19

About 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 160578644) has the molecular formula C75H88F2N24O11 and a molecular weight of 1539.68 g/mol. Its IUPAC name is 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID160578644
Molecular FormulaC75H88F2N24O11
Molecular Weight1539.68 g/mol
Exact Mass1538.70
IUPAC Name3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCC(C)(O)C4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCC(F)(F)C4)c(C#N)cn3)nc2C=O)C(=O)C1.COC1(C)CCN(c2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)C1
InChIInChI=1S/C26H32N8O4.C25H30N8O4.C24H26F2N8O3/c1-26(38-4)7-8-34(17-26)21-11-22(28-13-19(21)12-27)30-25(37)32(3)23-6-5-18(20(16-35)29-23)14-33-10-9-31(2)15-24(33)36;1-25(37)6-7-33(16-25)20-10-21(27-12-18(20)11-26)29-24(36)31(3)22-5-4-17(19(15-34)28-22)13-32-9-8-30(2)14-23(32)35;1-31-7-8-33(22(36)13-31)12-16-3-4-21(29-18(16)14-35)32(2)23(37)30-20-9-19(17(10-27)11-28-20)34-6-5-24(25,26)15-34/h5-6,11,13,16H,7-10,14-15,17H2,1-4H3,(H,28,30,37);4-5,10,12,15,37H,6-9,13-14,16H2,1-3H3,(H,27,29,36);3-4,9,11,14H,5-8,12-13,15H2,1-2H3,(H,28,30,37)
InChIKeyRBMDRMRFQMAYEB-UHFFFAOYSA-N
XLogP4.73
TPSA406.77 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.68
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea with MolForge

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Related Compounds

US11667631, Example 63
CID 132156624
US11667631, Example 64
CID 132156655
3-[5-Cyano-4-(3,3-difluoropyrrolidin-1-yl)pyridin-2-yl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridin-2-yl]-1-methylurea
CID 146620312
4-(3,3-Difluoropyrrolidin-1-yl)-6-[[[[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-methylamino]-hydroxymethyl]amino]pyridine-3-carbonitrile
CID 156339104
N-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 158092715
N-[[6-[[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]carbamoyl-methylamino]-2-formyl-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;3-[5-cyano-4-[(3,3-difluorocyclopentyl)methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[(3-methoxycyclopentyl)methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 158813938
2-(4,4-difluoropiperidin-1-yl)-5-propan-2-ylpyridine;N,4-dimethyl-1-(6-propan-2-yl-3-pyridinyl)piperidin-4-amine;5-(4-ethylpiperidin-1-yl)-2-propan-2-ylpyridine;1-(5-fluoro-6-propan-2-yl-3-pyridinyl)piperidin-4-ol;4-[4-methyl-1-(6-propan-2-yl-3-pyridinyl)piperidin-4-yl]morpholine;tris(1-methyl-3-(6-propan-2-yl-3-pyridinyl)pyrrolidin-2-one);1-(5-propan-2-yl-2-pyridinyl)piperidin-4-ol;1-(6-propan-2-yl-3-pyridinyl)piperidin-4-ol
CID 160892396
3-[5-Cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-fluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3,3,3-trifluoropropyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 161026239
3-[5-Cyano-4-[(3,3-difluorocyclopentyl)methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[(3-methoxycyclopentyl)methyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 165070220
N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide
CID 166589840
3-(5-Cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 122573662
N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 132157072

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 160578644) is 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCC(C)(O)C4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCC(F)(F)C4)c(C#N)cn3)nc2C=O)C(=O)C1.COC1(C)CCN(c2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)C1.
What is the InChIKey of 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is RBMDRMRFQMAYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4.C25H30N8O4.C24H26F2N8O3/c1-26(38-4)7-8-34(17-26)21-11-22(28-13-19(21)12-27)30-25(37)32(3)23-6-5-18(20(16-35)29-23)14-33-10-9-31(2)15-24(33)36;1-25(37)6-7-33(16-25)20-10-21(27-12-18(20)11-26)29-24(36)31(3)22-5-4-17(19(15-34)28-22)13-32-9-8-30(2)14-23(32)35;1-31-7-8-33(22(36)13-31)12-16-3-4-21(29-18(16)14-35)32(2)23(37)30-20-9-19(17(10-27)11-28-20)34-6-5-24(25,26)15-34/h5-6,11,13,16H,7-10,14-15,17H2,1-4H3,(H,28,30,37);4-5,10,12,15,37H,6-9,13-14,16H2,1-3H3,(H,27,29,36);3-4,9,11,14H,5-8,12-13,15H2,1-2H3,(H,28,30,37).
What are the key properties of 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 1539.68 g/mol, XLogP of 4.73, 19 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(3-methoxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 160578644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).