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

C25H43FN4O2 — CID 140651877

IUPACN-[4-[1-(5-fluoro-2-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCC1CCC(F)CC1C(=O)N1CCC(CCCCNC(=O)C2CC3CNCCC3N2)CC1
InChIInChI=1S/C25H43FN4O2/c1-17-5-6-20(26)15-21(17)25(32)30-12-8-18(9-13-30)4-2-3-10-28-24(31)23-14-19-16-27-11-7-22(19)29-23/h17-23,27,29H,2-16H2,1H3,(H,28,31)
InChIKeyTYDPKBQHFAUIFO-UHFFFAOYSA-N
MW450.64 g/mol
LogP2.63
Rot. Bonds7

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

N-[4-[1-(5-fluoro-2-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 140651877) has the molecular formula C25H43FN4O2 and a molecular weight of 450.64 g/mol. Its IUPAC name is N-[4-[1-(5-fluoro-2-methylcyclohexanecarbonyl)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-(5-fluoro-2-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID140651877
Molecular FormulaC25H43FN4O2
Molecular Weight450.64 g/mol
Exact Mass450.34
IUPAC NameN-[4-[1-(5-fluoro-2-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCC1CCC(F)CC1C(=O)N1CCC(CCCCNC(=O)C2CC3CNCCC3N2)CC1
InChIInChI=1S/C25H43FN4O2/c1-17-5-6-20(26)15-21(17)25(32)30-12-8-18(9-13-30)4-2-3-10-28-24(31)23-14-19-16-27-11-7-22(19)29-23/h17-23,27,29H,2-16H2,1H3,(H,28,31)
InChIKeyTYDPKBQHFAUIFO-UHFFFAOYSA-N
XLogP2.63
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.64
LogP ≤ 52.63
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-(5-fluoro-2-methylcyclohexanecarbonyl)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-(5-fluoro-2-methylcyclohexanecarbonyl)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-(5-fluoro-2-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 140651877) is N-[4-[1-(5-fluoro-2-methylcyclohexanecarbonyl)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-(5-fluoro-2-methylcyclohexanecarbonyl)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-(5-fluoro-2-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is CC1CCC(F)CC1C(=O)N1CCC(CCCCNC(=O)C2CC3CNCCC3N2)CC1.
What is the InChIKey of N-[4-[1-(5-fluoro-2-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is TYDPKBQHFAUIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43FN4O2/c1-17-5-6-20(26)15-21(17)25(32)30-12-8-18(9-13-30)4-2-3-10-28-24(31)23-14-19-16-27-11-7-22(19)29-23/h17-23,27,29H,2-16H2,1H3,(H,28,31).
What are the key properties of N-[4-[1-(5-fluoro-2-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[4-[1-(5-fluoro-2-methylcyclohexanecarbonyl)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 450.64 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(5-fluoro-2-methylcyclohexanecarbonyl)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 140651877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).