3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid

C26H23ClFN7O3 — CID 139491020

IUPAC3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(C3CC3Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)ccc21
InChIInChI=1S/C26H23ClFN7O3/c27-19-4-7-34-14-30-20(25(34)24(19)28)11-29-26(38)21-13-35(32-31-21)12-17-10-18(17)15-1-2-22-16(9-15)3-6-33(22)8-5-23(36)37/h1-4,6-7,9,13-14,17-18H,5,8,10-12H2,(H,29,38)(H,36,37)
InChIKeyCNTGHSQTDZLBOE-UHFFFAOYSA-N
MW535.97 g/mol
LogP3.88
Rot. Bonds9

About 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid

3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid (PubChem CID 139491020) has the molecular formula C26H23ClFN7O3 and a molecular weight of 535.97 g/mol. Its IUPAC name is 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid
PubChem CID139491020
Molecular FormulaC26H23ClFN7O3
Molecular Weight535.97 g/mol
Exact Mass535.15
IUPAC Name3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(C3CC3Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)ccc21
InChIInChI=1S/C26H23ClFN7O3/c27-19-4-7-34-14-30-20(25(34)24(19)28)11-29-26(38)21-13-35(32-31-21)12-17-10-18(17)15-1-2-22-16(9-15)3-6-33(22)8-5-23(36)37/h1-4,6-7,9,13-14,17-18H,5,8,10-12H2,(H,29,38)(H,36,37)
InChIKeyCNTGHSQTDZLBOE-UHFFFAOYSA-N
XLogP3.88
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.97
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid (CID 139491020) is 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2cc(C3CC3Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)ccc21.
What is the InChIKey of 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid?
The InChIKey is CNTGHSQTDZLBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O3/c27-19-4-7-34-14-30-20(25(34)24(19)28)11-29-26(38)21-13-35(32-31-21)12-17-10-18(17)15-1-2-22-16(9-15)3-6-33(22)8-5-23(36)37/h1-4,6-7,9,13-14,17-18H,5,8,10-12H2,(H,29,38)(H,36,37).
What are the key properties of 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid?
3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid has a molecular weight of 535.97 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]cyclopropyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 139491020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).