ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate

C26H35ClF2N4O2 — CID 135177307

About ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate

ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate (PubChem CID 135177307) has the molecular formula C26H35ClF2N4O2 and a molecular weight of 509.04 g/mol. Its IUPAC name is ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate
• PubChem CID: 135177307
• Molecular Formula: C26H35ClF2N4O2
• Molecular Weight: 509.04 g/mol
• Exact Mass: 508.24
• IUPAC Name: ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate
• SMILES: CCOC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCC(F)(F)CC2)c(Nc2ccc(Cl)nc2)c1
• InChI: InChI=1S/C26H35ClF2N4O2/c1-5-35-24(34)12-18(4)19-13-22(32-20-6-7-23(27)30-15-20)25(31-14-19)33(16-17(2)3)21-8-10-26(28,29)11-9-21/h6-7,13-15,17-18,21,32H,5,8-12,16H2,1-4H3/t18-/m1/s1
• InChIKey: DOLQXDFPNXBMDL-GOSISDBHSA-N
• XLogP: 6.97
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.04
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?

The IUPAC name of ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate (CID 135177307) is ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate.

What is the SMILES notation for ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?

The canonical SMILES for ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate is CCOC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCC(F)(F)CC2)c(Nc2ccc(Cl)nc2)c1.

What is the InChIKey of ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?

The InChIKey is DOLQXDFPNXBMDL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H35ClF2N4O2/c1-5-35-24(34)12-18(4)19-13-22(32-20-6-7-23(27)30-15-20)25(31-14-19)33(16-17(2)3)21-8-10-26(28,29)11-9-21/h6-7,13-15,17-18,21,32H,5,8-12,16H2,1-4H3/t18-/m1/s1.

What are the key properties of ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?

ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate has a molecular weight of 509.04 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate is sourced from PubChem (CID 135177307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).