1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

C34H35F2N5O3 — CID 53495242

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C34H35F2N5O3/c1-23(25-8-9-30(35)31(36)21-25)41-14-4-6-29(34(41)43)33(42)37-13-3-5-24-7-10-32-26(19-24)20-28(22-38-32)39-27-11-15-40(16-12-27)17-18-44-2/h4,6-10,14,19-23,27,39H,11-13,15-18H2,1-2H3,(H,37,42)/t23-/m0/s1
InChIKeyRHAFCGFSTKPORR-QHCPKHFHSA-N
MW599.68 g/mol
LogP4.59
Rot. Bonds9

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 53495242) has the molecular formula C34H35F2N5O3 and a molecular weight of 599.68 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID53495242
Molecular FormulaC34H35F2N5O3
Molecular Weight599.68 g/mol
Exact Mass599.27
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C34H35F2N5O3/c1-23(25-8-9-30(35)31(36)21-25)41-14-4-6-29(34(41)43)33(42)37-13-3-5-24-7-10-32-26(19-24)20-28(22-38-32)39-27-11-15-40(16-12-27)17-18-44-2/h4,6-10,14,19-23,27,39H,11-13,15-18H2,1-2H3,(H,37,42)/t23-/m0/s1
InChIKeyRHAFCGFSTKPORR-QHCPKHFHSA-N
XLogP4.59
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 53495242) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2)CC1.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is RHAFCGFSTKPORR-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H35F2N5O3/c1-23(25-8-9-30(35)31(36)21-25)41-14-4-6-29(34(41)43)33(42)37-13-3-5-24-7-10-32-26(19-24)20-28(22-38-32)39-27-11-15-40(16-12-27)17-18-44-2/h4,6-10,14,19-23,27,39H,11-13,15-18H2,1-2H3,(H,37,42)/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 599.68 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 53495242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).