4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid

C30H27ClFN9O3S — CID 139491116

IUPAC4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)sc1-c1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C30H27ClFN9O3S/c1-30(2,3)25-24(45-28(36-25)29(43)44)18-8-16(15-4-5-15)10-40-11-17(35-26(18)40)12-41-13-21(37-38-41)27(42)33-9-20-23-22(32)19(31)6-7-39(23)14-34-20/h6-8,10-11,13-15H,4-5,9,12H2,1-3H3,(H,33,42)(H,43,44)
InChIKeyWIVONKDFEBCRGA-UHFFFAOYSA-N
MW648.12 g/mol
LogP5.34
Rot. Bonds8

About 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid

4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 139491116) has the molecular formula C30H27ClFN9O3S and a molecular weight of 648.12 g/mol. Its IUPAC name is 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid
PubChem CID139491116
Molecular FormulaC30H27ClFN9O3S
Molecular Weight648.12 g/mol
Exact Mass647.16
IUPAC Name4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)sc1-c1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C30H27ClFN9O3S/c1-30(2,3)25-24(45-28(36-25)29(43)44)18-8-16(15-4-5-15)10-40-11-17(35-26(18)40)12-41-13-21(37-38-41)27(42)33-9-20-23-22(32)19(31)6-7-39(23)14-34-20/h6-8,10-11,13-15H,4-5,9,12H2,1-3H3,(H,33,42)(H,43,44)
InChIKeyWIVONKDFEBCRGA-UHFFFAOYSA-N
XLogP5.34
TPSA144.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.12
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid (CID 139491116) is 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid is CC(C)(C)c1nc(C(=O)O)sc1-c1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.
What is the InChIKey of 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is WIVONKDFEBCRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN9O3S/c1-30(2,3)25-24(45-28(36-25)29(43)44)18-8-16(15-4-5-15)10-40-11-17(35-26(18)40)12-41-13-21(37-38-41)27(42)33-9-20-23-22(32)19(31)6-7-39(23)14-34-20/h6-8,10-11,13-15H,4-5,9,12H2,1-3H3,(H,33,42)(H,43,44).
What are the key properties of 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid?
4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 648.12 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 139491116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).