4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid

C28H26ClF3N6O4 — CID 121455850

IUPAC4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC(C)(C(=O)O)CC2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C28H26ClF3N6O4/c1-27(26(40)41)8-5-14(6-9-27)24-37-21(22-23(33)35-13-19(29)38(22)24)17-4-3-15(11-18(17)42-2)25(39)36-20-12-16(7-10-34-20)28(30,31)32/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)
InChIKeyPGSOOJFWFVORNG-UHFFFAOYSA-N
MW603.00 g/mol
LogP6.06
Rot. Bonds6

About 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid

4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121455850) has the molecular formula C28H26ClF3N6O4 and a molecular weight of 603.00 g/mol. Its IUPAC name is 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121455850
Molecular FormulaC28H26ClF3N6O4
Molecular Weight603.00 g/mol
Exact Mass602.17
IUPAC Name4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC(C)(C(=O)O)CC2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C28H26ClF3N6O4/c1-27(26(40)41)8-5-14(6-9-27)24-37-21(22-23(33)35-13-19(29)38(22)24)17-4-3-15(11-18(17)42-2)25(39)36-20-12-16(7-10-34-20)28(30,31)32/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)
InChIKeyPGSOOJFWFVORNG-UHFFFAOYSA-N
XLogP6.06
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.00
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
CID 121455591
4-[8-amino-5-chloro-3-(6-methyl-1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145112606
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283746
4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123347763
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282975
4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121455096
4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121456360
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide
CID 121456341
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)-3-methoxybenzamide
CID 90283086
4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 77107254
4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121457440
4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
CID 121455755

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121455850) is 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC(C)(C(=O)O)CC2)n2c(Cl)cnc(N)c12.
What is the InChIKey of 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is PGSOOJFWFVORNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O4/c1-27(26(40)41)8-5-14(6-9-27)24-37-21(22-23(33)35-13-19(29)38(22)24)17-4-3-15(11-18(17)42-2)25(39)36-20-12-16(7-10-34-20)28(30,31)32/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39).
What are the key properties of 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 603.00 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).