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N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide

C29H27ClFN3O4 — CID 123141151

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1c(C)cc(C(O)(CNC(=O)c2cc(OC)c3ncccc3c2)C2CC2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C29H27ClFN3O4/c1-16-11-24(34-26(27(16)38-3)18-6-9-22(31)21(30)13-18)29(36,20-7-8-20)15-33-28(35)19-12-17-5-4-10-32-25(17)23(14-19)37-2/h4-6,9-14,20,36H,7-8,15H2,1-3H3,(H,33,35)
InChIKeyBKTFWYLDSJCWSV-UHFFFAOYSA-N
MW536.00 g/mol
LogP5.44
Rot. Bonds8

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 123141151) has the molecular formula C29H27ClFN3O4 and a molecular weight of 536.00 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
PubChem CID123141151
Molecular FormulaC29H27ClFN3O4
Molecular Weight536.00 g/mol
Exact Mass535.17
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1c(C)cc(C(O)(CNC(=O)c2cc(OC)c3ncccc3c2)C2CC2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C29H27ClFN3O4/c1-16-11-24(34-26(27(16)38-3)18-6-9-22(31)21(30)13-18)29(36,20-7-8-20)15-33-28(35)19-12-17-5-4-10-32-25(17)23(14-19)37-2/h4-6,9-14,20,36H,7-8,15H2,1-3H3,(H,33,35)
InChIKeyBKTFWYLDSJCWSV-UHFFFAOYSA-N
XLogP5.44
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.00
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide (CID 123141151) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide is COc1c(C)cc(C(O)(CNC(=O)c2cc(OC)c3ncccc3c2)C2CC2)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide?
The InChIKey is BKTFWYLDSJCWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O4/c1-16-11-24(34-26(27(16)38-3)18-6-9-22(31)21(30)13-18)29(36,20-7-8-20)15-33-28(35)19-12-17-5-4-10-32-25(17)23(14-19)37-2/h4-6,9-14,20,36H,7-8,15H2,1-3H3,(H,33,35).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 536.00 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 123141151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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