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

C18H33FN6O — CID 147183732

IUPACN-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)NC3CCCC(C4NNC(N)N4)C3)NC12
InChIInChI=1S/C18H33FN6O/c1-9-5-6-13(19)12-8-14(22-15(9)12)17(26)21-11-4-2-3-10(7-11)16-23-18(20)25-24-16/h9-16,18,22-25H,2-8,20H2,1H3,(H,21,26)
InChIKeyOBHWBYOFLXGVDK-UHFFFAOYSA-N
MW368.50 g/mol
LogP0.04
Rot. Bonds3

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

N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 147183732) has the molecular formula C18H33FN6O and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID147183732
Molecular FormulaC18H33FN6O
Molecular Weight368.50 g/mol
Exact Mass368.27
IUPAC NameN-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)NC3CCCC(C4NNC(N)N4)C3)NC12
InChIInChI=1S/C18H33FN6O/c1-9-5-6-13(19)12-8-14(22-15(9)12)17(26)21-11-4-2-3-10(7-11)16-23-18(20)25-24-16/h9-16,18,22-25H,2-8,20H2,1H3,(H,21,26)
InChIKeyOBHWBYOFLXGVDK-UHFFFAOYSA-N
XLogP0.04
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[3-(5-amino-1,2,4-triazolidin-3-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

N-[3-(5-amino-1,3,4-oxadiazolidin-2-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147862736
4-fluoro-7-methyl-N-[(1S,3S)-3-piperidin-4-ylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 152933667
4-fluoro-7-methyl-N-[3-(1,3,4-oxadiazolidin-2-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380578
4-fluoro-N-[3-[5-(hydroxymethyl)-1,3,4-thiadiazolidin-2-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380415
N-[(1R,3S)-3-[5-[(dimethylamino)methyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348541
4-fluoro-7-methyl-N-[3-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348507
4-fluoro-7-methyl-N-[3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380412
4-fluoro-N-[3-[4-(imidazolidin-1-ylmethyl)cyclohexyl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380448
N-[(1R,3R)-3-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348662
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-yl)-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 153043187
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 147183732) is N-[3-(5-amino-1,2,4-triazolidin-3-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-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCC(F)C2CC(C(=O)NC3CCCC(C4NNC(N)N4)C3)NC12.
What is the InChIKey of N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is OBHWBYOFLXGVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FN6O/c1-9-5-6-13(19)12-8-14(22-15(9)12)17(26)21-11-4-2-3-10(7-11)16-23-18(20)25-24-16/h9-16,18,22-25H,2-8,20H2,1H3,(H,21,26).
What are the key properties of N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 0.04, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-1,2,4-triazolidin-3-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 147183732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).