5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid

C28H20ClF2N5O4 — CID 174951197

IUPAC5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)C(Cc3ccc(F)cc3)NC(=O)c3cc(-c4cccc(Cl)c4F)n[nH]3)ccc2[nH]1
InChIInChI=1S/C28H20ClF2N5O4/c29-19-3-1-2-18(25(19)31)21-13-23(36-35-21)27(38)34-22(10-14-4-6-16(30)7-5-14)26(37)32-17-8-9-20-15(11-17)12-24(33-20)28(39)40/h1-9,11-13,22,33H,10H2,(H,32,37)(H,34,38)(H,35,36)(H,39,40)
InChIKeyLPHDQFBQPCMOIG-UHFFFAOYSA-N
MW563.95 g/mol
LogP5.17
Rot. Bonds8

About 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid

5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 174951197) has the molecular formula C28H20ClF2N5O4 and a molecular weight of 563.95 g/mol. Its IUPAC name is 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid
PubChem CID174951197
Molecular FormulaC28H20ClF2N5O4
Molecular Weight563.95 g/mol
Exact Mass563.12
IUPAC Name5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)C(Cc3ccc(F)cc3)NC(=O)c3cc(-c4cccc(Cl)c4F)n[nH]3)ccc2[nH]1
InChIInChI=1S/C28H20ClF2N5O4/c29-19-3-1-2-18(25(19)31)21-13-23(36-35-21)27(38)34-22(10-14-4-6-16(30)7-5-14)26(37)32-17-8-9-20-15(11-17)12-24(33-20)28(39)40/h1-9,11-13,22,33H,10H2,(H,32,37)(H,34,38)(H,35,36)(H,39,40)
InChIKeyLPHDQFBQPCMOIG-UHFFFAOYSA-N
XLogP5.17
TPSA139.97 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid (CID 174951197) is 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(NC(=O)C(Cc3ccc(F)cc3)NC(=O)c3cc(-c4cccc(Cl)c4F)n[nH]3)ccc2[nH]1.
What is the InChIKey of 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is LPHDQFBQPCMOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N5O4/c29-19-3-1-2-18(25(19)31)21-13-23(36-35-21)27(38)34-22(10-14-4-6-16(30)7-5-14)26(37)32-17-8-9-20-15(11-17)12-24(33-20)28(39)40/h1-9,11-13,22,33H,10H2,(H,32,37)(H,34,38)(H,35,36)(H,39,40).
What are the key properties of 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid?
5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 563.95 g/mol, XLogP of 5.17, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 174951197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).