4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C22H40FN5O — CID 167380452

IUPAC4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCCNC1C(CC1CNN(C)C1)NC(=O)C1CC2C(F)CCC(C)C2N1
InChIInChI=1S/C22H40FN5O/c1-13-5-4-8-24-21(13)18(9-15-11-25-28(3)12-15)27-22(29)19-10-16-17(23)7-6-14(2)20(16)26-19/h13-21,24-26H,4-12H2,1-3H3,(H,27,29)
InChIKeyZKDXSUXVLBPCFL-UHFFFAOYSA-N
MW409.59 g/mol
LogP1.43
Rot. Bonds5

About 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167380452) has the molecular formula C22H40FN5O and a molecular weight of 409.59 g/mol. Its IUPAC name is 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167380452
Molecular FormulaC22H40FN5O
Molecular Weight409.59 g/mol
Exact Mass409.32
IUPAC Name4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCCNC1C(CC1CNN(C)C1)NC(=O)C1CC2C(F)CCC(C)C2N1
InChIInChI=1S/C22H40FN5O/c1-13-5-4-8-24-21(13)18(9-15-11-25-28(3)12-15)27-22(29)19-10-16-17(23)7-6-14(2)20(16)26-19/h13-21,24-26H,4-12H2,1-3H3,(H,27,29)
InChIKeyZKDXSUXVLBPCFL-UHFFFAOYSA-N
XLogP1.43
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[4-(dimethylamino)-1-(3-methylpiperidin-2-yl)-4-oxobutyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348686
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-[(R)-cyclopropyl-(3-methylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 148599613
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-8-yl)-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 149101567
4-fluoro-7-methyl-N-[4-(4-methylpiperazin-1-yl)piperidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 148681012
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
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
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
N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348441
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
N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348549
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167380452) is 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCCNC1C(CC1CNN(C)C1)NC(=O)C1CC2C(F)CCC(C)C2N1.
What is the InChIKey of 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is ZKDXSUXVLBPCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40FN5O/c1-13-5-4-8-24-21(13)18(9-15-11-25-28(3)12-15)27-22(29)19-10-16-17(23)7-6-14(2)20(16)26-19/h13-21,24-26H,4-12H2,1-3H3,(H,27,29).
What are the key properties of 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 409.59 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-methyl-N-[1-(3-methylpiperidin-2-yl)-2-(1-methylpyrazolidin-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167380452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).