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

C24H41FN4O2 — CID 140651849

IUPACN-[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
SMILESO=C(NCCCCC1CCN(C(=O)C2CCCCC2F)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C24H41FN4O2/c25-20-7-2-1-6-19(20)24(31)29-13-9-17(10-14-29)5-3-4-11-27-23(30)22-15-18-16-26-12-8-21(18)28-22/h17-22,26,28H,1-16H2,(H,27,30)
InChIKeyIGQGCZHAXWBULE-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.38
Rot. Bonds7

About 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

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 (PubChem CID 140651849) has the molecular formula C24H41FN4O2 and a molecular weight of 436.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID140651849
Molecular FormulaC24H41FN4O2
Molecular Weight436.62 g/mol
Exact Mass436.32
IUPAC NameN-[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
SMILESO=C(NCCCCC1CCN(C(=O)C2CCCCC2F)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C24H41FN4O2/c25-20-7-2-1-6-19(20)24(31)29-13-9-17(10-14-29)5-3-4-11-27-23(30)22-15-18-16-26-12-8-21(18)28-22/h17-22,26,28H,1-16H2,(H,27,30)
InChIKeyIGQGCZHAXWBULE-UHFFFAOYSA-N
XLogP2.38
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.38
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-(2-fluorocyclohexanecarbonyl)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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCCC1CCN(C(=O)C2CCCCC2F)CC1)C1CC2CNCCC2N1.
What is the InChIKey of 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?
The InChIKey is IGQGCZHAXWBULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FN4O2/c25-20-7-2-1-6-19(20)24(31)29-13-9-17(10-14-29)5-3-4-11-27-23(30)22-15-18-16-26-12-8-21(18)28-22/h17-22,26,28H,1-16H2,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 436.62 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140651849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).