4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid

C34H28ClF2N7O5S — CID 137385385

IUPAC4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(-c5ccc(C(=O)O)cc5F)nc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H28ClF2N7O5S/c1-49-33(47)28-27(40-30(31-38-8-11-50-31)41-29(28)22-6-3-19(36)13-24(22)35)17-42-9-10-43-21(15-42)16-44(34(43)48)20-4-7-26(39-14-20)23-5-2-18(32(45)46)12-25(23)37/h2-8,11-14,21,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46)/t21-,29-/m0/s1
InChIKeyVNLQTPQPXYYMDL-LGGPFLRQSA-N
MW720.16 g/mol
LogP4.98
Rot. Bonds8

About 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid

4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid (PubChem CID 137385385) has the molecular formula C34H28ClF2N7O5S and a molecular weight of 720.16 g/mol. Its IUPAC name is 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid
PubChem CID137385385
Molecular FormulaC34H28ClF2N7O5S
Molecular Weight720.16 g/mol
Exact Mass719.15
IUPAC Name4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(-c5ccc(C(=O)O)cc5F)nc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H28ClF2N7O5S/c1-49-33(47)28-27(40-30(31-38-8-11-50-31)41-29(28)22-6-3-19(36)13-24(22)35)17-42-9-10-43-21(15-42)16-44(34(43)48)20-4-7-26(39-14-20)23-5-2-18(32(45)46)12-25(23)37/h2-8,11-14,21,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46)/t21-,29-/m0/s1
InChIKeyVNLQTPQPXYYMDL-LGGPFLRQSA-N
XLogP4.98
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.16
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid (CID 137385385) is 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(-c5ccc(C(=O)O)cc5F)nc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid?
The InChIKey is VNLQTPQPXYYMDL-LGGPFLRQSA-N. The full InChI is InChI=1S/C34H28ClF2N7O5S/c1-49-33(47)28-27(40-30(31-38-8-11-50-31)41-29(28)22-6-3-19(36)13-24(22)35)17-42-9-10-43-21(15-42)16-44(34(43)48)20-4-7-26(39-14-20)23-5-2-18(32(45)46)12-25(23)37/h2-8,11-14,21,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46)/t21-,29-/m0/s1.
What are the key properties of 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid?
4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid has a molecular weight of 720.16 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(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]-2-pyridinyl]-3-fluorobenzoic acid is sourced from PubChem (CID 137385385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).