4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid

C30H23ClFN7O3 — CID 139487713

IUPAC4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)cc3cc(C4CC4)ccc32)cc1
InChIInChI=1S/C30H23ClFN7O3/c31-23-9-10-37-16-34-24(28(37)27(23)32)13-33-29(40)25-15-38(36-35-25)14-22-12-20-11-19(17-1-2-17)5-8-26(20)39(22)21-6-3-18(4-7-21)30(41)42/h3-12,15-17H,1-2,13-14H2,(H,33,40)(H,41,42)
InChIKeyHMQMBBYTPJFINU-UHFFFAOYSA-N
MW584.01 g/mol
LogP5.22
Rot. Bonds8

About 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid

4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid (PubChem CID 139487713) has the molecular formula C30H23ClFN7O3 and a molecular weight of 584.01 g/mol. Its IUPAC name is 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid
PubChem CID139487713
Molecular FormulaC30H23ClFN7O3
Molecular Weight584.01 g/mol
Exact Mass583.15
IUPAC Name4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)cc3cc(C4CC4)ccc32)cc1
InChIInChI=1S/C30H23ClFN7O3/c31-23-9-10-37-16-34-24(28(37)27(23)32)13-33-29(40)25-15-38(36-35-25)14-22-12-20-11-19(17-1-2-17)5-8-26(20)39(22)21-6-3-18(4-7-21)30(41)42/h3-12,15-17H,1-2,13-14H2,(H,33,40)(H,41,42)
InChIKeyHMQMBBYTPJFINU-UHFFFAOYSA-N
XLogP5.22
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.01
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid (CID 139487713) is 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid is O=C(O)c1ccc(-n2c(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)cc3cc(C4CC4)ccc32)cc1.
What is the InChIKey of 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid?
The InChIKey is HMQMBBYTPJFINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN7O3/c31-23-9-10-37-16-34-24(28(37)27(23)32)13-33-29(40)25-15-38(36-35-25)14-22-12-20-11-19(17-1-2-17)5-8-26(20)39(22)21-6-3-18(4-7-21)30(41)42/h3-12,15-17H,1-2,13-14H2,(H,33,40)(H,41,42).
What are the key properties of 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid?
4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid has a molecular weight of 584.01 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]benzoic acid is sourced from PubChem (CID 139487713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).