1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C28H29FN6O3 — CID 139351731

IUPAC1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCC(C)CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3C[C@H]3c3cn(C)nn3)c2)c1F
InChIInChI=1S/C28H29FN6O3/c1-16(2)14-33(3)27(36)20-10-6-9-19(25(20)29)17-7-5-8-18(11-17)35-26(23(13-30-35)28(37)38)22-12-21(22)24-15-34(4)32-31-24/h5-11,13,15-16,21-22H,12,14H2,1-4H3,(H,37,38)/t21-,22?/m1/s1
InChIKeyPYQRUBDWTPBEMF-ZMFCMNQTSA-N
MW516.58 g/mol
LogP4.50
Rot. Bonds8

About 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 139351731) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
PubChem CID139351731
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCC(C)CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3C[C@H]3c3cn(C)nn3)c2)c1F
InChIInChI=1S/C28H29FN6O3/c1-16(2)14-33(3)27(36)20-10-6-9-19(25(20)29)17-7-5-8-18(11-17)35-26(23(13-30-35)28(37)38)22-12-21(22)24-15-34(4)32-31-24/h5-11,13,15-16,21-22H,12,14H2,1-4H3,(H,37,38)/t21-,22?/m1/s1
InChIKeyPYQRUBDWTPBEMF-ZMFCMNQTSA-N
XLogP4.50
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 139351731) is 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is CC(C)CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3C[C@H]3c3cn(C)nn3)c2)c1F.
What is the InChIKey of 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is PYQRUBDWTPBEMF-ZMFCMNQTSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-16(2)14-33(3)27(36)20-10-6-9-19(25(20)29)17-7-5-8-18(11-17)35-26(23(13-30-35)28(37)38)22-12-21(22)24-15-34(4)32-31-24/h5-11,13,15-16,21-22H,12,14H2,1-4H3,(H,37,38)/t21-,22?/m1/s1.
What are the key properties of 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 516.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 139351731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).