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

C53H62F2N14O7 — CID 165070220

About 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

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 165070220) has the molecular formula C53H62F2N14O7 and a molecular weight of 1045.17 g/mol. Its IUPAC name is 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: 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: 165070220
• Molecular Formula: C53H62F2N14O7
• Molecular Weight: 1045.17 g/mol
• Exact Mass: 1044.49
• IUPAC Name: 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: 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/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/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)
• InChIKey: SQESAWKVDAOEHD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 254.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.17
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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 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 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 SQESAWKVDAOEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4.C26H29F2N7O3/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/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).

What are the key properties of 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?

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 1045.17 g/mol, XLogP of 5.54, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 165070220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).