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

C79H93F2N21O10 — CID 158813938

About 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

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 (PubChem CID 158813938) has the molecular formula C79H93F2N21O10 and a molecular weight of 1534.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158813938
• Molecular Formula: C79H93F2N21O10
• Molecular Weight: 1534.75 g/mol
• Exact Mass: 1533.74
• IUPAC Name: 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
• SMILES: CN(Cc1ccc(N(C)C(=O)Nc2cc(CC3CC3)c(C#N)cn2)nc1C=O)C(=O)C1CCCN1C.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CC4CCC(F)(F)C4)c(C#N)cn3)nc2C=O)C(=O)C1.COC1CCC(Cc2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)C1
• InChI: InChI=1S/C27H33N7O4.C26H29F2N7O3.C26H31N7O3/c1-32-8-9-34(26(36)16-32)15-19-5-7-25(30-23(19)17-35)33(2)27(37)31-24-12-20(21(13-28)14-29-24)10-18-4-6-22(11-18)38-3;1-33-7-8-35(24(37)15-33)14-18-3-4-23(31-21(18)16-36)34(2)25(38)32-22-10-19(20(12-29)13-30-22)9-17-5-6-26(27,28)11-17;1-31-10-4-5-22(31)25(35)32(2)15-18-8-9-24(29-21(18)16-34)33(3)26(36)30-23-12-19(11-17-6-7-17)20(13-27)14-28-23/h5,7,12,14,17-18,22H,4,6,8-11,15-16H2,1-3H3,(H,29,31,37);3-4,10,13,16-17H,5-9,11,14-15H2,1-2H3,(H,30,32,38);8-9,12,14,16-17,22H,4-7,10-11,15H2,1-3H3,(H,28,30,36)
• InChIKey: IVAMDXAAVVGYLJ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 376.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.75
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(Cc1ccc(N(C)C(=O)Nc2cc(CC3CC3)c(C#N)cn2)nc1C=O)C(=O)C1CCCN1C.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CC4CCC(F)(F)C4)c(C#N)cn3)nc2C=O)C(=O)C1.COC1CCC(Cc2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)C1.

What is the InChIKey of 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?

The InChIKey is IVAMDXAAVVGYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4.C26H29F2N7O3.C26H31N7O3/c1-32-8-9-34(26(36)16-32)15-19-5-7-25(30-23(19)17-35)33(2)27(37)31-24-12-20(21(13-28)14-29-24)10-18-4-6-22(11-18)38-3;1-33-7-8-35(24(37)15-33)14-18-3-4-23(31-21(18)16-36)34(2)25(38)32-22-10-19(20(12-29)13-30-22)9-17-5-6-26(27,28)11-17;1-31-10-4-5-22(31)25(35)32(2)15-18-8-9-24(29-21(18)16-34)33(3)26(36)30-23-12-19(11-17-6-7-17)20(13-27)14-28-23/h5,7,12,14,17-18,22H,4,6,8-11,15-16H2,1-3H3,(H,29,31,37);3-4,10,13,16-17H,5-9,11,14-15H2,1-2H3,(H,30,32,38);8-9,12,14,16-17,22H,4-7,10-11,15H2,1-3H3,(H,28,30,36).

What are the key properties of 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?

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 has a molecular weight of 1534.75 g/mol, XLogP of 8.38, 23 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158813938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).