6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide

C33H29FN4O5S — CID 177004458

IUPAC6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide
SMILESCOc1cc(C)c(-n2c(C3CC3)ccc(C(=O)Nc3ccc(Sc4ccnc5cc(OC)c(OC)cc45)c(F)c3)c2=O)cn1
InChIInChI=1S/C33H29FN4O5S/c1-18-13-31(43-4)36-17-26(18)38-25(19-5-6-19)9-8-21(33(38)40)32(39)37-20-7-10-30(23(34)14-20)44-29-11-12-35-24-16-28(42-3)27(41-2)15-22(24)29/h7-17,19H,5-6H2,1-4H3,(H,37,39)
InChIKeyTYFBULVOVKPWPI-UHFFFAOYSA-N
MW612.68 g/mol
LogP6.53
Rot. Bonds9

About 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide

6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide (PubChem CID 177004458) has the molecular formula C33H29FN4O5S and a molecular weight of 612.68 g/mol. Its IUPAC name is 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide
PubChem CID177004458
Molecular FormulaC33H29FN4O5S
Molecular Weight612.68 g/mol
Exact Mass612.18
IUPAC Name6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide
SMILESCOc1cc(C)c(-n2c(C3CC3)ccc(C(=O)Nc3ccc(Sc4ccnc5cc(OC)c(OC)cc45)c(F)c3)c2=O)cn1
InChIInChI=1S/C33H29FN4O5S/c1-18-13-31(43-4)36-17-26(18)38-25(19-5-6-19)9-8-21(33(38)40)32(39)37-20-7-10-30(23(34)14-20)44-29-11-12-35-24-16-28(42-3)27(41-2)15-22(24)29/h7-17,19H,5-6H2,1-4H3,(H,37,39)
InChIKeyTYFBULVOVKPWPI-UHFFFAOYSA-N
XLogP6.53
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-cyclopropyl-N-[3-fluoro-4-(3-fluoro-6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-methyl-6-oxo-1H-pyridin-3-yl)-2-oxopyridine-3-carboxamide
CID 177004471
N-[3-fluoro-4-(3-fluoro-6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 177004483
1-(2-chloro-4-methoxyphenyl)-6-cyclopropyl-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carboxamide
CID 177004588
5-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenylpyrazole-3-carboxamide
CID 177251203
6,7-dimethoxy-4-methylquinoline;ethane;N-(3-fluoro-4-methylphenyl)acetamide
CID 143647657
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide
CID 71576566
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methyl-6-(methylaminomethyl)-2-oxopyridine-3-carboxamide
CID 146432134
1,3-bis(cyclopropylmethyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxopyrimidine-5-carboxamide
CID 90452665
4-cyclopropyloxy-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3,5-difluorophenyl]pyridine-3-carboxamide
CID 168842883
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452655
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452587
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propylpyrimidine-5-carboxamide
CID 71576420

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide (CID 177004458) is 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide is COc1cc(C)c(-n2c(C3CC3)ccc(C(=O)Nc3ccc(Sc4ccnc5cc(OC)c(OC)cc45)c(F)c3)c2=O)cn1.
What is the InChIKey of 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide?
The InChIKey is TYFBULVOVKPWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O5S/c1-18-13-31(43-4)36-17-26(18)38-25(19-5-6-19)9-8-21(33(38)40)32(39)37-20-7-10-30(23(34)14-20)44-29-11-12-35-24-16-28(42-3)27(41-2)15-22(24)29/h7-17,19H,5-6H2,1-4H3,(H,37,39).
What are the key properties of 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide?
6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide has a molecular weight of 612.68 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanyl-3-fluorophenyl]-1-(6-methoxy-4-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 177004458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).