2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid

C26H15ClFN5O4 — CID 118138317

IUPAC2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1cccc(Oc2ccc(-n3ncc(C(=O)c4cc5cc(C(=O)O)ccc5[nH]4)c3N)c(Cl)c2)c1F
InChIInChI=1S/C26H15ClFN5O4/c27-18-10-16(37-22-3-1-2-14(11-29)23(22)28)5-7-21(18)33-25(30)17(12-31-33)24(34)20-9-15-8-13(26(35)36)4-6-19(15)32-20/h1-10,12,32H,30H2,(H,35,36)
InChIKeyQYGROOKKWZGHEY-UHFFFAOYSA-N
MW515.89 g/mol
LogP5.32
Rot. Bonds6

About 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid

2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid (PubChem CID 118138317) has the molecular formula C26H15ClFN5O4 and a molecular weight of 515.89 g/mol. Its IUPAC name is 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
PubChem CID118138317
Molecular FormulaC26H15ClFN5O4
Molecular Weight515.89 g/mol
Exact Mass515.08
IUPAC Name2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
SMILESN#Cc1cccc(Oc2ccc(-n3ncc(C(=O)c4cc5cc(C(=O)O)ccc5[nH]4)c3N)c(Cl)c2)c1F
InChIInChI=1S/C26H15ClFN5O4/c27-18-10-16(37-22-3-1-2-14(11-29)23(22)28)5-7-21(18)33-25(30)17(12-31-33)24(34)20-9-15-8-13(26(35)36)4-6-19(15)32-20/h1-10,12,32H,30H2,(H,35,36)
InChIKeyQYGROOKKWZGHEY-UHFFFAOYSA-N
XLogP5.32
TPSA147.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.89
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid (CID 118138317) is 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid is N#Cc1cccc(Oc2ccc(-n3ncc(C(=O)c4cc5cc(C(=O)O)ccc5[nH]4)c3N)c(Cl)c2)c1F.
What is the InChIKey of 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid?
The InChIKey is QYGROOKKWZGHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClFN5O4/c27-18-10-16(37-22-3-1-2-14(11-29)23(22)28)5-7-21(18)33-25(30)17(12-31-33)24(34)20-9-15-8-13(26(35)36)4-6-19(15)32-20/h1-10,12,32H,30H2,(H,35,36).
What are the key properties of 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid?
2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid has a molecular weight of 515.89 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 118138317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).