N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C24H40F2N4O2 — CID 140651899

IUPACN-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)C2CCC(F)C(F)C2)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C24H40F2N4O2/c25-19-5-4-17(13-20(19)26)24(32)30-11-7-16(8-12-30)3-1-2-9-28-23(31)22-14-18-15-27-10-6-21(18)29-22/h16-22,27,29H,1-15H2,(H,28,31)
InChIKeyGAKFTOFSZIPKOM-UHFFFAOYSA-N
MW454.61 g/mol
LogP2.33
Rot. Bonds7

About N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 140651899) has the molecular formula C24H40F2N4O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID140651899
Molecular FormulaC24H40F2N4O2
Molecular Weight454.61 g/mol
Exact Mass454.31
IUPAC NameN-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)C2CCC(F)C(F)C2)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C24H40F2N4O2/c25-19-5-4-17(13-20(19)26)24(32)30-11-7-16(8-12-30)3-1-2-9-28-23(31)22-14-18-15-27-10-6-21(18)29-22/h16-22,27,29H,1-15H2,(H,28,31)
InChIKeyGAKFTOFSZIPKOM-UHFFFAOYSA-N
XLogP2.33
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexanecarboxamide
CID 3237241
1-(cyclohexylacetyl)tetrahydrospiro[piperidine-4,7'-pyrrolo[1,2-{a}]pyrazin]-1'(2'{H})-one
CID 91911504
1'-(cyclohexanecarbonyl)spiro[3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1,4-dione
CID 124045239
(3S,8aR)-3-cyclohexyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 129622279
(3S,7R,8aS)-3-(cyclohexylmethyl)-7-(dimethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 131923858
2-[2-(4,4-Difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 123356798
3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
CID 123764934
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 134321614
(8aS)-2-(3-amino-2-cyclohexyl-5-fluoropiperidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 138645938
N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide
CID 140596590
N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651848
N-[4-[1-(2-fluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651849

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 140651899) is N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is O=C(NCCCCC1CCN(C(=O)C2CCC(F)C(F)C2)CC1)C1CC2CNCCC2N1.
What is the InChIKey of N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is GAKFTOFSZIPKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F2N4O2/c25-19-5-4-17(13-20(19)26)24(32)30-11-7-16(8-12-30)3-1-2-9-28-23(31)22-14-18-15-27-10-6-21(18)29-22/h16-22,27,29H,1-15H2,(H,28,31).
What are the key properties of N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 454.61 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 140651899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).