N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide

C23H31FN4O2 — CID 146394891

IUPACN-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCc1ccc(F)c2c1NC(C(=O)N[C@@H]1CCC[C@H](N3CCN4C(=O)CC[C@@H]4C3)C1)C2
InChIInChI=1S/C23H31FN4O2/c1-14-5-7-19(24)18-12-20(26-22(14)18)23(30)25-15-3-2-4-16(11-15)27-9-10-28-17(13-27)6-8-21(28)29/h5,7,15-17,20,26H,2-4,6,8-13H2,1H3,(H,25,30)/t15-,16+,17-,20?/m1/s1
InChIKeyKNDJYMOCPFMDFR-IWRZSDRUSA-N
MW414.53 g/mol
LogP2.20
Rot. Bonds3

About N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide

N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 146394891) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID146394891
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC NameN-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCc1ccc(F)c2c1NC(C(=O)N[C@@H]1CCC[C@H](N3CCN4C(=O)CC[C@@H]4C3)C1)C2
InChIInChI=1S/C23H31FN4O2/c1-14-5-7-19(24)18-12-20(26-22(14)18)23(30)25-15-3-2-4-16(11-15)27-9-10-28-17(13-27)6-8-21(28)29/h5,7,15-17,20,26H,2-4,6,8-13H2,1H3,(H,25,30)/t15-,16+,17-,20?/m1/s1
InChIKeyKNDJYMOCPFMDFR-IWRZSDRUSA-N
XLogP2.20
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide (CID 146394891) is N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide is Cc1ccc(F)c2c1NC(C(=O)N[C@@H]1CCC[C@H](N3CCN4C(=O)CC[C@@H]4C3)C1)C2.
What is the InChIKey of N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is KNDJYMOCPFMDFR-IWRZSDRUSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-14-5-7-19(24)18-12-20(26-22(14)18)23(30)25-15-3-2-4-16(11-15)27-9-10-28-17(13-27)6-8-21(28)29/h5,7,15-17,20,26H,2-4,6,8-13H2,1H3,(H,25,30)/t15-,16+,17-,20?/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 146394891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).