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]pyridine-3-carboxylic acid

C31H30F2N6O5S — CID 163394170

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]pyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4ccc(C(=O)O)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
InChIInChI=1S/C31H30F2N6O5S/c1-3-44-29(42)24-22(36-26(27-34-10-12-45-27)37-25(24)20-5-4-6-21(32)17(20)2)16-38-11-9-31(33)19(14-38)15-39(30(31)43)23-8-7-18(13-35-23)28(40)41/h4-8,10,12-13,19,25H,3,9,11,14-16H2,1-2H3,(H,36,37)(H,40,41)/t19-,25-,31+/m0/s1
InChIKeyLBQHOTCGVSCOEB-PFPXXSDYSA-N
MW636.68 g/mol
LogP3.67
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]pyridine-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]pyridine-3-carboxylic acid (PubChem CID 163394170) has the molecular formula C31H30F2N6O5S and a molecular weight of 636.68 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]pyridine-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]pyridine-3-carboxylic acid
PubChem CID163394170
Molecular FormulaC31H30F2N6O5S
Molecular Weight636.68 g/mol
Exact Mass636.20
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]pyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4ccc(C(=O)O)cn4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
InChIInChI=1S/C31H30F2N6O5S/c1-3-44-29(42)24-22(36-26(27-34-10-12-45-27)37-25(24)20-5-4-6-21(32)17(20)2)16-38-11-9-31(33)19(14-38)15-39(30(31)43)23-8-7-18(13-35-23)28(40)41/h4-8,10,12-13,19,25H,3,9,11,14-16H2,1-2H3,(H,36,37)(H,40,41)/t19-,25-,31+/m0/s1
InChIKeyLBQHOTCGVSCOEB-PFPXXSDYSA-N
XLogP3.67
TPSA137.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 53.67
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]pyridine-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]pyridine-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]pyridine-3-carboxylic acid (CID 163394170) 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]pyridine-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]pyridine-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]pyridine-3-carboxylic acid is CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4ccc(C(=O)O)cn4)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]pyridine-3-carboxylic acid?
The InChIKey is LBQHOTCGVSCOEB-PFPXXSDYSA-N. The full InChI is InChI=1S/C31H30F2N6O5S/c1-3-44-29(42)24-22(36-26(27-34-10-12-45-27)37-25(24)20-5-4-6-21(32)17(20)2)16-38-11-9-31(33)19(14-38)15-39(30(31)43)23-8-7-18(13-35-23)28(40)41/h4-8,10,12-13,19,25H,3,9,11,14-16H2,1-2H3,(H,36,37)(H,40,41)/t19-,25-,31+/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]pyridine-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]pyridine-3-carboxylic acid has a molecular weight of 636.68 g/mol, XLogP of 3.67, 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 163394170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).