4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid

C20H16FN5O3 — CID 90240703

IUPAC4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccc(C(=O)O)c(F)c4)cc3c2)c1C
InChIInChI=1S/C20H16FN5O3/c1-9-10(2)25-26-17(9)19(27)23-13-5-12-7-16(24-18(12)22-8-13)11-3-4-14(20(28)29)15(21)6-11/h3-8H,1-2H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)
InChIKeyOEZSZTKPGNIFGC-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.66
Rot. Bonds4

About 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid

4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid (PubChem CID 90240703) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid
PubChem CID90240703
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccc(C(=O)O)c(F)c4)cc3c2)c1C
InChIInChI=1S/C20H16FN5O3/c1-9-10(2)25-26-17(9)19(27)23-13-5-12-7-16(24-18(12)22-8-13)11-3-4-14(20(28)29)15(21)6-11/h3-8H,1-2H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)
InChIKeyOEZSZTKPGNIFGC-UHFFFAOYSA-N
XLogP3.66
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic 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 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid (CID 90240703) is 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid is Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccc(C(=O)O)c(F)c4)cc3c2)c1C.
What is the InChIKey of 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid?
The InChIKey is OEZSZTKPGNIFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-9-10(2)25-26-17(9)19(27)23-13-5-12-7-16(24-18(12)22-8-13)11-3-4-14(20(28)29)15(21)6-11/h3-8H,1-2H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29).
What are the key properties of 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid?
4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid has a molecular weight of 393.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 90240703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).