1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

C33H36F2N6O2 — CID 71165071

About 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71165071) has the molecular formula C33H36F2N6O2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 71165071
• Molecular Formula: C33H36F2N6O2
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.29
• IUPAC Name: 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: Cc1c(C(=O)N2CCN(C3CCC(F)(F)CC3)CC2)c2ccccc2n1-c1ccc(NC(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C33H36F2N6O2/c1-23-30(31(42)40-19-17-39(18-20-40)26-12-14-33(34,35)15-13-26)28-6-2-3-7-29(28)41(23)27-10-8-25(9-11-27)38-32(43)37-22-24-5-4-16-36-21-24/h2-11,16,21,26H,12-15,17-20,22H2,1H3,(H2,37,38,43)
• InChIKey: ZPMMEPOJIIGKHT-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 71165071) is 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is Cc1c(C(=O)N2CCN(C3CCC(F)(F)CC3)CC2)c2ccccc2n1-c1ccc(NC(=O)NCc2cccnc2)cc1.

What is the InChIKey of 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is ZPMMEPOJIIGKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N6O2/c1-23-30(31(42)40-19-17-39(18-20-40)26-12-14-33(34,35)15-13-26)28-6-2-3-7-29(28)41(23)27-10-8-25(9-11-27)38-32(43)37-22-24-5-4-16-36-21-24/h2-11,16,21,26H,12-15,17-20,22H2,1H3,(H2,37,38,43).

What are the key properties of 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 586.69 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71165071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).