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

C71H79F4N21O9 — CID 161026239

IUPAC3-[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
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC(F)(F)F)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCCF)c(C#N)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C25H29N7O3.C23H24F3N7O3.C23H26FN7O3/c1-30-9-10-32(24(34)15-30)14-19-7-8-23(28-21(19)16-33)31(2)25(35)29-22-11-18(6-5-17-3-4-17)20(12-26)13-27-22;1-31-7-8-33(21(35)13-31)12-16-3-4-20(29-18(16)14-34)32(2)22(36)30-19-9-15(5-6-23(24,25)26)17(10-27)11-28-19;1-29-8-9-31(22(33)14-29)13-17-5-6-21(27-19(17)15-32)30(2)23(34)28-20-10-16(4-3-7-24)18(11-25)12-26-20/h7-8,11,13,16-17H,3-6,9-10,14-15H2,1-2H3,(H,27,29,35);3-4,9,11,14H,5-8,12-13H2,1-2H3,(H,28,30,36);5-6,10,12,15H,3-4,7-9,13-14H2,1-2H3,(H,26,28,34)
InChIKeyTYZZHQHRQIWAKF-UHFFFAOYSA-N
MW1446.54 g/mol
LogP7.05
Rot. Bonds23

About 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

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 (PubChem CID 161026239) has the molecular formula C71H79F4N21O9 and a molecular weight of 1446.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID161026239
Molecular FormulaC71H79F4N21O9
Molecular Weight1446.54 g/mol
Exact Mass1445.63
IUPAC Name3-[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
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC(F)(F)F)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCCF)c(C#N)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C25H29N7O3.C23H24F3N7O3.C23H26FN7O3/c1-30-9-10-32(24(34)15-30)14-19-7-8-23(28-21(19)16-33)31(2)25(35)29-22-11-18(6-5-17-3-4-17)20(12-26)13-27-22;1-31-7-8-33(21(35)13-31)12-16-3-4-20(29-18(16)14-34)32(2)22(36)30-19-9-15(5-6-23(24,25)26)17(10-27)11-28-19;1-29-8-9-31(22(33)14-29)13-17-5-6-21(27-19(17)15-32)30(2)23(34)28-20-10-16(4-3-7-24)18(11-25)12-26-20/h7-8,11,13,16-17H,3-6,9-10,14-15H2,1-2H3,(H,27,29,35);3-4,9,11,14H,5-8,12-13H2,1-2H3,(H,28,30,36);5-6,10,12,15H,3-4,7-9,13-14H2,1-2H3,(H,26,28,34)
InChIKeyTYZZHQHRQIWAKF-UHFFFAOYSA-N
XLogP7.05
TPSA367.59 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001446.54
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036680
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(1,6-naphthyridin-5-yl)methanone
CID 119098960
Isoquinolin-1-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098990
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 119099029
US9896452, Ex. A217
CID 117728582
US11667631, Example 65
CID 132156843
US12319655, Example 466
CID 168929535
6'-(2-Oxopyrrolidin-1-yl)-N-((2'-(trifluoromethyl)-[2,4'-bipyridin]-5-yl)methyl)-[3,3'-bipyridine]-6-carboxamide
CID 56597376
[6-methyl-3-(3-methylpyridin-2-yl)pyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 59363636
[6-methyl-3-(6-methylpyridin-2-yl)pyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 59363639
(6-methyl-3-pyridin-2-ylpyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 59363713
[6-Methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 72270939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC(F)(F)F)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCCF)c(C#N)cn3)nc2C=O)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is TYZZHQHRQIWAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3.C23H24F3N7O3.C23H26FN7O3/c1-30-9-10-32(24(34)15-30)14-19-7-8-23(28-21(19)16-33)31(2)25(35)29-22-11-18(6-5-17-3-4-17)20(12-26)13-27-22;1-31-7-8-33(21(35)13-31)12-16-3-4-20(29-18(16)14-34)32(2)22(36)30-19-9-15(5-6-23(24,25)26)17(10-27)11-28-19;1-29-8-9-31(22(33)14-29)13-17-5-6-21(27-19(17)15-32)30(2)23(34)28-20-10-16(4-3-7-24)18(11-25)12-26-20/h7-8,11,13,16-17H,3-6,9-10,14-15H2,1-2H3,(H,27,29,35);3-4,9,11,14H,5-8,12-13H2,1-2H3,(H,28,30,36);5-6,10,12,15H,3-4,7-9,13-14H2,1-2H3,(H,26,28,34).
What are the key properties of 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?
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 has a molecular weight of 1446.54 g/mol, XLogP of 7.05, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161026239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).