6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid

C32H32F2N6O5S — CID 163394189

IUPAC6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4ncc(C(=O)O)cc4C)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
InChIInChI=1S/C32H32F2N6O5S/c1-4-45-30(43)24-23(37-26(28-35-9-11-46-28)38-25(24)21-6-5-7-22(33)18(21)3)16-39-10-8-32(34)20(14-39)15-40(31(32)44)27-17(2)12-19(13-36-27)29(41)42/h5-7,9,11-13,20,25H,4,8,10,14-16H2,1-3H3,(H,37,38)(H,41,42)/t20-,25-,32+/m0/s1
InChIKeyDHCDAJJEOCTNJE-MSTDZMJESA-N
MW650.71 g/mol
LogP3.98
Rot. Bonds8

About 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid

6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 163394189) has the molecular formula C32H32F2N6O5S and a molecular weight of 650.71 g/mol. Its IUPAC name is 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID163394189
Molecular FormulaC32H32F2N6O5S
Molecular Weight650.71 g/mol
Exact Mass650.21
IUPAC Name6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4ncc(C(=O)O)cc4C)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
InChIInChI=1S/C32H32F2N6O5S/c1-4-45-30(43)24-23(37-26(28-35-9-11-46-28)38-25(24)21-6-5-7-22(33)18(21)3)16-39-10-8-32(34)20(14-39)15-40(31(32)44)27-17(2)12-19(13-36-27)29(41)42/h5-7,9,11-13,20,25H,4,8,10,14-16H2,1-3H3,(H,37,38)(H,41,42)/t20-,25-,32+/m0/s1
InChIKeyDHCDAJJEOCTNJE-MSTDZMJESA-N
XLogP3.98
TPSA137.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.71
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid (CID 163394189) is 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid is CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4ncc(C(=O)O)cc4C)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.
What is the InChIKey of 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is DHCDAJJEOCTNJE-MSTDZMJESA-N. The full InChI is InChI=1S/C32H32F2N6O5S/c1-4-45-30(43)24-23(37-26(28-35-9-11-46-28)38-25(24)21-6-5-7-22(33)18(21)3)16-39-10-8-32(34)20(14-39)15-40(31(32)44)27-17(2)12-19(13-36-27)29(41)42/h5-7,9,11-13,20,25H,4,8,10,14-16H2,1-3H3,(H,37,38)(H,41,42)/t20-,25-,32+/m0/s1.
What are the key properties of 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid?
6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 650.71 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 163394189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).