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

C29H28ClF3N6O4 — CID 121455634

IUPAC4-[8-amino-5-chloro-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC(C)(C(=O)O)CC2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C29H28ClF3N6O4/c1-3-43-19-12-16(26(40)37-21-13-17(8-11-35-21)29(31,32)33)4-5-18(19)22-23-24(34)36-14-20(30)39(23)25(38-22)15-6-9-28(2,10-7-15)27(41)42/h4-5,8,11-15H,3,6-7,9-10H2,1-2H3,(H2,34,36)(H,41,42)(H,35,37,40)
InChIKeyQXHWFAQMNUCZPJ-UHFFFAOYSA-N
MW617.03 g/mol
LogP6.45
Rot. Bonds7

About 4-[8-amino-5-chloro-1-[2-ethoxy-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-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121455634) has the molecular formula C29H28ClF3N6O4 and a molecular weight of 617.03 g/mol. Its IUPAC name is 4-[8-amino-5-chloro-1-[2-ethoxy-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-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121455634
Molecular FormulaC29H28ClF3N6O4
Molecular Weight617.03 g/mol
Exact Mass616.18
IUPAC Name4-[8-amino-5-chloro-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC(C)(C(=O)O)CC2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C29H28ClF3N6O4/c1-3-43-19-12-16(26(40)37-21-13-17(8-11-35-21)29(31,32)33)4-5-18(19)22-23-24(34)36-14-20(30)39(23)25(38-22)15-6-9-28(2,10-7-15)27(41)42/h4-5,8,11-15H,3,6-7,9-10H2,1-2H3,(H2,34,36)(H,41,42)(H,35,37,40)
InChIKeyQXHWFAQMNUCZPJ-UHFFFAOYSA-N
XLogP6.45
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.03
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-5-chloro-1-[2-ethoxy-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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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-chloro-1-[2-ethoxy-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-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121455634) is 4-[8-amino-5-chloro-1-[2-ethoxy-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-ethoxy-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-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid is CCOc1cc(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-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is QXHWFAQMNUCZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N6O4/c1-3-43-19-12-16(26(40)37-21-13-17(8-11-35-21)29(31,32)33)4-5-18(19)22-23-24(34)36-14-20(30)39(23)25(38-22)15-6-9-28(2,10-7-15)27(41)42/h4-5,8,11-15H,3,6-7,9-10H2,1-2H3,(H2,34,36)(H,41,42)(H,35,37,40).
What are the key properties of 4-[8-amino-5-chloro-1-[2-ethoxy-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-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 617.03 g/mol, XLogP of 6.45, 7 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-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).