1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

C35H34F2N6O2 — CID 54672793

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCN(C(C)C)CC1
InChIInChI=1S/C35H34F2N6O2/c1-22(2)41-16-12-26(13-17-41)43-23(3)40-32-20-39-31-11-9-24(18-28(31)33(32)43)6-4-14-38-34(44)27-7-5-15-42(35(27)45)21-25-8-10-29(36)30(37)19-25/h5,7-11,15,18-20,22,26H,12-14,16-17,21H2,1-3H3,(H,38,44)
InChIKeyQJMKYMBAONBXIH-UHFFFAOYSA-N
MW608.69 g/mol
LogP5.21
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 54672793) has the molecular formula C35H34F2N6O2 and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID54672793
Molecular FormulaC35H34F2N6O2
Molecular Weight608.69 g/mol
Exact Mass608.27
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCN(C(C)C)CC1
InChIInChI=1S/C35H34F2N6O2/c1-22(2)41-16-12-26(13-17-41)43-23(3)40-32-20-39-31-11-9-24(18-28(31)33(32)43)6-4-14-38-34(44)27-7-5-15-42(35(27)45)21-25-8-10-29(36)30(37)19-25/h5,7-11,15,18-20,22,26H,12-14,16-17,21H2,1-3H3,(H,38,44)
InChIKeyQJMKYMBAONBXIH-UHFFFAOYSA-N
XLogP5.21
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 55.21
H-Bond Donors ≤ 51
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-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 54672793) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCN(C(C)C)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is QJMKYMBAONBXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O2/c1-22(2)41-16-12-26(13-17-41)43-23(3)40-32-20-39-31-11-9-24(18-28(31)33(32)43)6-4-14-38-34(44)27-7-5-15-42(35(27)45)21-25-8-10-29(36)30(37)19-25/h5,7-11,15,18-20,22,26H,12-14,16-17,21H2,1-3H3,(H,38,44).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 608.69 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 54672793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).