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]-4-pyridinyl]oxy]-3-fluorobenzoic acid

C34H28ClF2N7O6S — CID 137385624

IUPAC4-[[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]-4-pyridinyl]oxy]-3-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4cc(Oc5ccc(C(=O)O)cc5F)ccn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H28ClF2N7O6S/c1-49-33(47)28-25(40-30(31-39-8-11-51-31)41-29(28)22-4-3-19(36)13-23(22)35)17-42-9-10-43-20(15-42)16-44(34(43)48)27-14-21(6-7-38-27)50-26-5-2-18(32(45)46)12-24(26)37/h2-8,11-14,20,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46)/t20-,29-/m0/s1
InChIKeyCBNANSSBQUWYJA-WRONEBCDSA-N
MW736.16 g/mol
LogP5.10
Rot. Bonds9

About 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid

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]-4-pyridinyl]oxy]-3-fluorobenzoic acid (PubChem CID 137385624) has the molecular formula C34H28ClF2N7O6S and a molecular weight of 736.16 g/mol. Its IUPAC name is 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[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]-4-pyridinyl]oxy]-3-fluorobenzoic acid
PubChem CID137385624
Molecular FormulaC34H28ClF2N7O6S
Molecular Weight736.16 g/mol
Exact Mass735.15
IUPAC Name4-[[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]-4-pyridinyl]oxy]-3-fluorobenzoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4cc(Oc5ccc(C(=O)O)cc5F)ccn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H28ClF2N7O6S/c1-49-33(47)28-25(40-30(31-39-8-11-51-31)41-29(28)22-4-3-19(36)13-23(22)35)17-42-9-10-43-20(15-42)16-44(34(43)48)27-14-21(6-7-38-27)50-26-5-2-18(32(45)46)12-24(26)37/h2-8,11-14,20,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46)/t20-,29-/m0/s1
InChIKeyCBNANSSBQUWYJA-WRONEBCDSA-N
XLogP5.10
TPSA149.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.16
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid?
The IUPAC name of 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid (CID 137385624) is 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid.
What is the SMILES notation for 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid?
The canonical SMILES for 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4cc(Oc5ccc(C(=O)O)cc5F)ccn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid?
The InChIKey is CBNANSSBQUWYJA-WRONEBCDSA-N. The full InChI is InChI=1S/C34H28ClF2N7O6S/c1-49-33(47)28-25(40-30(31-39-8-11-51-31)41-29(28)22-4-3-19(36)13-23(22)35)17-42-9-10-43-20(15-42)16-44(34(43)48)27-14-21(6-7-38-27)50-26-5-2-18(32(45)46)12-24(26)37/h2-8,11-14,20,29H,9-10,15-17H2,1H3,(H,40,41)(H,45,46)/t20-,29-/m0/s1.
What are the key properties of 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid?
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]-4-pyridinyl]oxy]-3-fluorobenzoic acid has a molecular weight of 736.16 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-pyridinyl]oxy]-3-fluorobenzoic acid is sourced from PubChem (CID 137385624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).