2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid

C38H35ClF2N6O6S — CID 137385736

IUPAC2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=C[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C38H35ClF2N6O6S/c1-38(2,36(49)50)21-4-8-31(28(41)14-21)53-24-6-9-32(43-17-24)47-19-23-18-45(11-12-46(23)37(47)51)20-30-33(35(48)52-3)26(25-7-5-22(40)15-27(25)39)16-29(44-30)34-42-10-13-54-34/h4-10,13-17,23,26,44H,11-12,18-20H2,1-3H3,(H,49,50)/t23-,26-/m0/s1
InChIKeyGSNUDUQJIFMMSK-OZXSUGGESA-N
MW777.25 g/mol
LogP6.41
Rot. Bonds10

About 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid

2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 137385736) has the molecular formula C38H35ClF2N6O6S and a molecular weight of 777.25 g/mol. Its IUPAC name is 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid
PubChem CID137385736
Molecular FormulaC38H35ClF2N6O6S
Molecular Weight777.25 g/mol
Exact Mass776.20
IUPAC Name2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=C[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C38H35ClF2N6O6S/c1-38(2,36(49)50)21-4-8-31(28(41)14-21)53-24-6-9-32(43-17-24)47-19-23-18-45(11-12-46(23)37(47)51)20-30-33(35(48)52-3)26(25-7-5-22(40)15-27(25)39)16-29(44-30)34-42-10-13-54-34/h4-10,13-17,23,26,44H,11-12,18-20H2,1-3H3,(H,49,50)/t23-,26-/m0/s1
InChIKeyGSNUDUQJIFMMSK-OZXSUGGESA-N
XLogP6.41
TPSA137.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.25
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid (CID 137385736) is 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(C)(C)C(=O)O)cc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=C[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is GSNUDUQJIFMMSK-OZXSUGGESA-N. The full InChI is InChI=1S/C38H35ClF2N6O6S/c1-38(2,36(49)50)21-4-8-31(28(41)14-21)53-24-6-9-32(43-17-24)47-19-23-18-45(11-12-46(23)37(47)51)20-30-33(35(48)52-3)26(25-7-5-22(40)15-27(25)39)16-29(44-30)34-42-10-13-54-34/h4-10,13-17,23,26,44H,11-12,18-20H2,1-3H3,(H,49,50)/t23-,26-/m0/s1.
What are the key properties of 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid?
2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 777.25 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137385736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).