1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide

C31H29FN4O4 — CID 177251200

IUPAC1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4C(C)C)cc3F)c2cc1OC
InChIInChI=1S/C31H29FN4O4/c1-19(2)30-23(17-34-36(30)18-20-8-6-5-7-9-20)31(37)35-21-10-11-27(24(32)14-21)40-26-12-13-33-25-16-29(39-4)28(38-3)15-22(25)26/h5-17,19H,18H2,1-4H3,(H,35,37)
InChIKeySUPDUHDZAXTNNJ-UHFFFAOYSA-N
MW540.60 g/mol
LogP6.80
Rot. Bonds9

About 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide

1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 177251200) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID177251200
Molecular FormulaC31H29FN4O4
Molecular Weight540.60 g/mol
Exact Mass540.22
IUPAC Name1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4C(C)C)cc3F)c2cc1OC
InChIInChI=1S/C31H29FN4O4/c1-19(2)30-23(17-34-36(30)18-20-8-6-5-7-9-20)31(37)35-21-10-11-27(24(32)14-21)40-26-12-13-33-25-16-29(39-4)28(38-3)15-22(25)26/h5-17,19H,18H2,1-4H3,(H,35,37)
InChIKeySUPDUHDZAXTNNJ-UHFFFAOYSA-N
XLogP6.80
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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]-7-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 154637961
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 56603407
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-indazol-1-ylacetamide
CID 11962495
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide
CID 162674405
2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
5-cyclopropyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenylpyrazole-3-carboxamide
CID 177251203
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide
CID 139533579
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452587
1,3-bis(cyclopropylmethyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxopyrimidine-5-carboxamide
CID 90452665
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methyl-6-(methylaminomethyl)-2-oxopyridine-3-carboxamide
CID 146432134

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide (CID 177251200) is 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4C(C)C)cc3F)c2cc1OC.
What is the InChIKey of 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is SUPDUHDZAXTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-19(2)30-23(17-34-36(30)18-20-8-6-5-7-9-20)31(37)35-21-10-11-27(24(32)14-21)40-26-12-13-33-25-16-29(39-4)28(38-3)15-22(25)26/h5-17,19H,18H2,1-4H3,(H,35,37).
What are the key properties of 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide?
1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 177251200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).