1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

C32H31F2N5O2 — CID 53495240

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C32H31F2N5O2/c1-2-38-15-11-25(12-16-38)37-26-19-24-17-22(8-10-30(24)36-20-26)5-3-13-35-31(40)27-6-4-14-39(32(27)41)21-23-7-9-28(33)29(34)18-23/h4,6-10,14,17-20,25,37H,2,11-13,15-16,21H2,1H3,(H,35,40)
InChIKeyKBCITKPDFLDQRY-UHFFFAOYSA-N
MW555.63 g/mol
LogP4.40
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 53495240) has the molecular formula C32H31F2N5O2 and a molecular weight of 555.63 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID53495240
Molecular FormulaC32H31F2N5O2
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C32H31F2N5O2/c1-2-38-15-11-25(12-16-38)37-26-19-24-17-22(8-10-30(24)36-20-26)5-3-13-35-31(40)27-6-4-14-39(32(27)41)21-23-7-9-28(33)29(34)18-23/h4,6-10,14,17-20,25,37H,2,11-13,15-16,21H2,1H3,(H,35,40)
InChIKeyKBCITKPDFLDQRY-UHFFFAOYSA-N
XLogP4.40
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 53495240) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is KBCITKPDFLDQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O2/c1-2-38-15-11-25(12-16-38)37-26-19-24-17-22(8-10-30(24)36-20-26)5-3-13-35-31(40)27-6-4-14-39(32(27)41)21-23-7-9-28(33)29(34)18-23/h4,6-10,14,17-20,25,37H,2,11-13,15-16,21H2,1H3,(H,35,40).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 53495240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).