2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid

C33H29ClFN7O5S2 — CID 137385374

IUPAC2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(CC(=O)O)cc5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C33H29ClFN7O5S2/c1-47-31(45)27-24(37-29(30-36-8-11-48-30)39-28(27)22-7-6-20(35)13-23(22)34)16-40-9-10-41-21(14-40)15-42(33(41)46)32-38-25(17-49-32)19-4-2-18(3-5-19)12-26(43)44/h2-8,11,13,17,21,28H,9-10,12,14-16H2,1H3,(H,37,39)(H,43,44)/t21-,28-/m0/s1
InChIKeyFKSRNAWZLCUBCU-KMRXNPHXSA-N
MW722.22 g/mol
LogP4.83
Rot. Bonds9

About 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid

2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid (PubChem CID 137385374) has the molecular formula C33H29ClFN7O5S2 and a molecular weight of 722.22 g/mol. Its IUPAC name is 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid
PubChem CID137385374
Molecular FormulaC33H29ClFN7O5S2
Molecular Weight722.22 g/mol
Exact Mass721.13
IUPAC Name2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(CC(=O)O)cc5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C33H29ClFN7O5S2/c1-47-31(45)27-24(37-29(30-36-8-11-48-30)39-28(27)22-7-6-20(35)13-23(22)34)16-40-9-10-41-21(14-40)15-42(33(41)46)32-38-25(17-49-32)19-4-2-18(3-5-19)12-26(43)44/h2-8,11,13,17,21,28H,9-10,12,14-16H2,1H3,(H,37,39)(H,43,44)/t21-,28-/m0/s1
InChIKeyFKSRNAWZLCUBCU-KMRXNPHXSA-N
XLogP4.83
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.22
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid (CID 137385374) is 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(CC(=O)O)cc5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid?
The InChIKey is FKSRNAWZLCUBCU-KMRXNPHXSA-N. The full InChI is InChI=1S/C33H29ClFN7O5S2/c1-47-31(45)27-24(37-29(30-36-8-11-48-30)39-28(27)22-7-6-20(35)13-23(22)34)16-40-9-10-41-21(14-40)15-42(33(41)46)32-38-25(17-49-32)19-4-2-18(3-5-19)12-26(43)44/h2-8,11,13,17,21,28H,9-10,12,14-16H2,1H3,(H,37,39)(H,43,44)/t21-,28-/m0/s1.
What are the key properties of 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid?
2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid has a molecular weight of 722.22 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(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]-1,3-thiazol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 137385374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).