N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C23H41FN4O3S — CID 167348744

IUPACN-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCN([C@@H]1CCN([C@@H]2CCC[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)C2)C1)S(C)(=O)=O
InChIInChI=1S/C23H41FN4O3S/c1-4-28(32(3,30)31)18-10-11-27(14-18)17-7-5-6-16(12-17)25-23(29)21-13-19-20(24)9-8-15(2)22(19)26-21/h15-22,26H,4-14H2,1-3H3,(H,25,29)/t15?,16-,17-,18-,19?,20?,21?,22?/m1/s1
InChIKeyIHTPPTRTYUJTMA-WDLMUOTPSA-N
MW472.67 g/mol
LogP1.88
Rot. Bonds6

About N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167348744) has the molecular formula C23H41FN4O3S and a molecular weight of 472.67 g/mol. Its IUPAC name is N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167348744
Molecular FormulaC23H41FN4O3S
Molecular Weight472.67 g/mol
Exact Mass472.29
IUPAC NameN-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCN([C@@H]1CCN([C@@H]2CCC[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)C2)C1)S(C)(=O)=O
InChIInChI=1S/C23H41FN4O3S/c1-4-28(32(3,30)31)18-10-11-27(14-18)17-7-5-6-16(12-17)25-23(29)21-13-19-20(24)9-8-15(2)22(19)26-21/h15-22,26H,4-14H2,1-3H3,(H,25,29)/t15?,16-,17-,18-,19?,20?,21?,22?/m1/s1
InChIKeyIHTPPTRTYUJTMA-WDLMUOTPSA-N
XLogP1.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

4-fluoro-7-methyl-N-[(1R,3S)-3-[(3S)-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147192092
4-fluoro-N-[(1R,3S)-3-[3-[(2-hydroxyacetyl)-methylamino]pyrrolidin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348697
N-[(1R,3R)-3-(3-acetamidopyrrolidin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380446
N-[(1R,3R)-3-(4-acetyl-3-methylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348529
4-fluoro-N-[3-(4-methoxypiperidin-1-yl)cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 146955310
N-[3-[4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147238814
4-fluoro-N-[3-[4-(2-fluoroacetyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380577
N-[(1R,3R)-3-[(3R)-4-acetyl-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348453
N-[(1R,3R)-3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348670
N-[3-[4-acetyl-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380431
4-fluoro-N-[(1R,3R)-3-[4-formyl-3-(methylaminomethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380472
4-fluoro-N-[(1R,3S)-3-[(3S)-4-(2-hydroxyacetyl)-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348496

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167348744) is N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CCN([C@@H]1CCN([C@@H]2CCC[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)C2)C1)S(C)(=O)=O.
What is the InChIKey of N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is IHTPPTRTYUJTMA-WDLMUOTPSA-N. The full InChI is InChI=1S/C23H41FN4O3S/c1-4-28(32(3,30)31)18-10-11-27(14-18)17-7-5-6-16(12-17)25-23(29)21-13-19-20(24)9-8-15(2)22(19)26-21/h15-22,26H,4-14H2,1-3H3,(H,25,29)/t15?,16-,17-,18-,19?,20?,21?,22?/m1/s1.
What are the key properties of N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 472.67 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167348744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).