methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C34H30ClF2N7O6S — CID 137385680

IUPACmethyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(O)O)cc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H30ClF2N7O6S/c1-49-33(47)28-25(40-30(31-38-8-11-51-31)41-29(28)22-5-3-19(36)13-23(22)35)17-42-9-10-43-20(15-42)16-44(34(43)48)27-7-4-21(14-39-27)50-26-6-2-18(32(45)46)12-24(26)37/h2-8,11-14,20,29,32,45-46H,9-10,15-17H2,1H3,(H,40,41)/t20-,29-/m0/s1
InChIKeyWKCMWRFPPALJLX-WRONEBCDSA-N
MW738.17 g/mol
LogP4.39
Rot. Bonds9

About methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137385680) has the molecular formula C34H30ClF2N7O6S and a molecular weight of 738.17 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID137385680
Molecular FormulaC34H30ClF2N7O6S
Molecular Weight738.17 g/mol
Exact Mass737.16
IUPAC Namemethyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(O)O)cc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C34H30ClF2N7O6S/c1-49-33(47)28-25(40-30(31-38-8-11-51-31)41-29(28)22-5-3-19(36)13-23(22)35)17-42-9-10-43-20(15-42)16-44(34(43)48)27-7-4-21(14-39-27)50-26-6-2-18(32(45)46)12-24(26)37/h2-8,11-14,20,29,32,45-46H,9-10,15-17H2,1H3,(H,40,41)/t20-,29-/m0/s1
InChIKeyWKCMWRFPPALJLX-WRONEBCDSA-N
XLogP4.39
TPSA152.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.17
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137385680) is methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(O)O)cc5F)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WKCMWRFPPALJLX-WRONEBCDSA-N. The full InChI is InChI=1S/C34H30ClF2N7O6S/c1-49-33(47)28-25(40-30(31-38-8-11-51-31)41-29(28)22-5-3-19(36)13-23(22)35)17-42-9-10-43-20(15-42)16-44(34(43)48)27-7-4-21(14-39-27)50-26-6-2-18(32(45)46)12-24(26)37/h2-8,11-14,20,29,32,45-46H,9-10,15-17H2,1H3,(H,40,41)/t20-,29-/m0/s1.
What are the key properties of methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 738.17 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[(8aS)-2-[5-[4-(dihydroxymethyl)-2-fluorophenoxy]-2-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137385680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).