6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid

C23H19FN6O4 — CID 118171362

IUPAC6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1nn(Cc2ccc(C(=O)O)cn2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccc(F)cc12
InChIInChI=1S/C23H19FN6O4/c1-11-20(12(2)30(29-11)10-15-5-3-13(9-26-15)23(33)34)28-22(32)17-8-19(21(25)31)27-18-6-4-14(24)7-16(17)18/h3-9H,10H2,1-2H3,(H2,25,31)(H,28,32)(H,33,34)
InChIKeyPSLPHJWZXCQRFB-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.68
Rot. Bonds6

About 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid

6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 118171362) has the molecular formula C23H19FN6O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID118171362
Molecular FormulaC23H19FN6O4
Molecular Weight462.44 g/mol
Exact Mass462.15
IUPAC Name6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1nn(Cc2ccc(C(=O)O)cn2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccc(F)cc12
InChIInChI=1S/C23H19FN6O4/c1-11-20(12(2)30(29-11)10-15-5-3-13(9-26-15)23(33)34)28-22(32)17-8-19(21(25)31)27-18-6-4-14(24)7-16(17)18/h3-9H,10H2,1-2H3,(H2,25,31)(H,28,32)(H,33,34)
InChIKeyPSLPHJWZXCQRFB-UHFFFAOYSA-N
XLogP2.68
TPSA153.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid (CID 118171362) is 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid is Cc1nn(Cc2ccc(C(=O)O)cn2)c(C)c1NC(=O)c1cc(C(N)=O)nc2ccc(F)cc12.
What is the InChIKey of 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is PSLPHJWZXCQRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O4/c1-11-20(12(2)30(29-11)10-15-5-3-13(9-26-15)23(33)34)28-22(32)17-8-19(21(25)31)27-18-6-4-14(24)7-16(17)18/h3-9H,10H2,1-2H3,(H2,25,31)(H,28,32)(H,33,34).
What are the key properties of 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid?
6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 462.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2-carbamoyl-6-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118171362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).