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

C23H40FN5O2 — CID 140651936

IUPACN-[4-[1-(5-fluoropiperidine-2-carbonyl)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)CN2)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C23H40FN5O2/c24-18-4-5-20(27-15-18)23(31)29-11-7-16(8-12-29)3-1-2-9-26-22(30)21-13-17-14-25-10-6-19(17)28-21/h16-21,25,27-28H,1-15H2,(H,26,30)
InChIKeyDWUIXINHJGHMRU-UHFFFAOYSA-N
MW437.60 g/mol
LogP0.94
Rot. Bonds7

About N-[4-[1-(5-fluoropiperidine-2-carbonyl)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-fluoropiperidine-2-carbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 140651936) has the molecular formula C23H40FN5O2 and a molecular weight of 437.60 g/mol. Its IUPAC name is N-[4-[1-(5-fluoropiperidine-2-carbonyl)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-fluoropiperidine-2-carbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID140651936
Molecular FormulaC23H40FN5O2
Molecular Weight437.60 g/mol
Exact Mass437.32
IUPAC NameN-[4-[1-(5-fluoropiperidine-2-carbonyl)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)CN2)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C23H40FN5O2/c24-18-4-5-20(27-15-18)23(31)29-11-7-16(8-12-29)3-1-2-9-26-22(30)21-13-17-14-25-10-6-19(17)28-21/h16-21,25,27-28H,1-15H2,(H,26,30)
InChIKeyDWUIXINHJGHMRU-UHFFFAOYSA-N
XLogP0.94
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[1-(5-fluoropiperidine-2-carbonyl)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-fluoropiperidine-2-carbonyl)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-fluoropiperidine-2-carbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 140651936) is N-[4-[1-(5-fluoropiperidine-2-carbonyl)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-fluoropiperidine-2-carbonyl)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-fluoropiperidine-2-carbonyl)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)CN2)CC1)C1CC2CNCCC2N1.
What is the InChIKey of N-[4-[1-(5-fluoropiperidine-2-carbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is DWUIXINHJGHMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40FN5O2/c24-18-4-5-20(27-15-18)23(31)29-11-7-16(8-12-29)3-1-2-9-26-22(30)21-13-17-14-25-10-6-19(17)28-21/h16-21,25,27-28H,1-15H2,(H,26,30).
What are the key properties of N-[4-[1-(5-fluoropiperidine-2-carbonyl)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-fluoropiperidine-2-carbonyl)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 437.60 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(5-fluoropiperidine-2-carbonyl)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 140651936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).