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

C26H35ClF2N4O2 — CID 135177305

IUPACethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate
SMILESCCOC(=O)CC(C)c1cnc(N(CC(C)C)C2CCC(F)(F)CC2)c(Nc2ccc(Cl)nc2)c1
InChIInChI=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
InChIKeyDOLQXDFPNXBMDL-UHFFFAOYSA-N
MW509.04 g/mol
LogP6.97
Rot. Bonds10

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

ethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate (PubChem CID 135177305) has the molecular formula C26H35ClF2N4O2 and a molecular weight of 509.04 g/mol. Its IUPAC name is ethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate
PubChem CID135177305
Molecular FormulaC26H35ClF2N4O2
Molecular Weight509.04 g/mol
Exact Mass508.24
IUPAC Nameethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate
SMILESCCOC(=O)CC(C)c1cnc(N(CC(C)C)C2CCC(F)(F)CC2)c(Nc2ccc(Cl)nc2)c1
InChIInChI=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
InChIKeyDOLQXDFPNXBMDL-UHFFFAOYSA-N
XLogP6.97
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.04
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?
The IUPAC name of ethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate (CID 135177305) is ethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate.
What is the SMILES notation for ethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?
The canonical SMILES for ethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate is CCOC(=O)CC(C)c1cnc(N(CC(C)C)C2CCC(F)(F)CC2)c(Nc2ccc(Cl)nc2)c1.
What is the InChIKey of ethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?
The InChIKey is DOLQXDFPNXBMDL-UHFFFAOYSA-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.
What are the key properties of ethyl 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate?
ethyl 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 3-[5-[(6-chloro-3-pyridinyl)amino]-6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-pyridinyl]butanoate is sourced from PubChem (CID 135177305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).