1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid

C35H36ClFN6O5S — CID 137385380

IUPAC1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C5(C(=O)O)CCCCC5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H36ClFN6O5S/c1-48-32(44)28-27(39-30(31-38-13-16-49-31)40-29(28)25-10-7-22(37)17-26(25)36)20-41-14-15-42-24(18-41)19-43(34(42)47)23-8-5-21(6-9-23)35(33(45)46)11-3-2-4-12-35/h5-10,13,16-17,24,29H,2-4,11-12,14-15,18-20H2,1H3,(H,39,40)(H,45,46)/t24-,29-/m0/s1
InChIKeyFDRFSYHGNCCCHF-OUTSHDOLSA-N
MW707.23 g/mol
LogP5.37
Rot. Bonds8

About 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid

1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 137385380) has the molecular formula C35H36ClFN6O5S and a molecular weight of 707.23 g/mol. Its IUPAC name is 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid
PubChem CID137385380
Molecular FormulaC35H36ClFN6O5S
Molecular Weight707.23 g/mol
Exact Mass706.21
IUPAC Name1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C5(C(=O)O)CCCCC5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H36ClFN6O5S/c1-48-32(44)28-27(39-30(31-38-13-16-49-31)40-29(28)25-10-7-22(37)17-26(25)36)20-41-14-15-42-24(18-41)19-43(34(42)47)23-8-5-21(6-9-23)35(33(45)46)11-3-2-4-12-35/h5-10,13,16-17,24,29H,2-4,11-12,14-15,18-20H2,1H3,(H,39,40)(H,45,46)/t24-,29-/m0/s1
InChIKeyFDRFSYHGNCCCHF-OUTSHDOLSA-N
XLogP5.37
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.23
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid (CID 137385380) is 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C5(C(=O)O)CCCCC5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is FDRFSYHGNCCCHF-OUTSHDOLSA-N. The full InChI is InChI=1S/C35H36ClFN6O5S/c1-48-32(44)28-27(39-30(31-38-13-16-49-31)40-29(28)25-10-7-22(37)17-26(25)36)20-41-14-15-42-24(18-41)19-43(34(42)47)23-8-5-21(6-9-23)35(33(45)46)11-3-2-4-12-35/h5-10,13,16-17,24,29H,2-4,11-12,14-15,18-20H2,1H3,(H,39,40)(H,45,46)/t24-,29-/m0/s1.
What are the key properties of 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid?
1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 707.23 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137385380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).