N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride

C24H28ClFN4O2 — CID 68508856

IUPACN-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride
SMILESCl.NC1[C@H]2CN(C(=O)[C@@H]3CCC[C@H](NC(=O)c4ccc(-c5cccc(F)c5)nc4)C3)C[C@@H]12
InChIInChI=1S/C24H27FN4O2.ClH/c25-17-5-1-3-14(9-17)21-8-7-16(11-27-21)23(30)28-18-6-2-4-15(10-18)24(31)29-12-19-20(13-29)22(19)26;/h1,3,5,7-9,11,15,18-20,22H,2,4,6,10,12-13,26H2,(H,28,30);1H/t15-,18+,19-,20+,22?;/m1./s1
InChIKeyXWMGXNBFSBFXGH-KEQIAZPYSA-N
MW458.97 g/mol
LogP3.01
Rot. Bonds4

About N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride

N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride (PubChem CID 68508856) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride
PubChem CID68508856
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC NameN-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride
SMILESCl.NC1[C@H]2CN(C(=O)[C@@H]3CCC[C@H](NC(=O)c4ccc(-c5cccc(F)c5)nc4)C3)C[C@@H]12
InChIInChI=1S/C24H27FN4O2.ClH/c25-17-5-1-3-14(9-17)21-8-7-16(11-27-21)23(30)28-18-6-2-4-15(10-18)24(31)29-12-19-20(13-29)22(19)26;/h1,3,5,7-9,11,15,18-20,22H,2,4,6,10,12-13,26H2,(H,28,30);1H/t15-,18+,19-,20+,22?;/m1./s1
InChIKeyXWMGXNBFSBFXGH-KEQIAZPYSA-N
XLogP3.01
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

6-(3-fluorophenyl)-N-[3-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]pyridine-3-carboxamide
CID 67070330
6-(3-fluorophenyl)-N-[(1S,3R)-3-(piperazine-1-carbonyl)cyclohexyl]pyridine-3-carboxamide
CID 70942254
N-[(1R,3S)-3-(4-aminopiperidine-1-carbonyl)cyclopentyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401581
6-(3-fluorophenyl)-N-[(1R,3S)-3-(4-hydroxypiperidine-1-carbonyl)cyclopentyl]pyridine-3-carboxamide
CID 91031311
N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401499
6-(3-fluorophenyl)-N-[3-(1-hydroxyethyl)cyclohexyl]pyridine-3-carboxamide
CID 67070250
6-(3-fluorophenyl)-N-[3-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclohexyl]pyridine-3-carboxamide
CID 68507339
6-(3-fluorophenyl)-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 59401403
6-(3-fluorophenyl)-N-[(1R,3S)-3-(piperidin-4-ylcarbamoyl)cyclohexyl]pyridine-3-carboxamide
CID 59401449
6-(3-fluorophenyl)-N-[(1S,3R)-3-(piperidin-4-ylcarbamoyl)cyclohexyl]pyridine-3-carboxamide
CID 68509981
6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide
CID 59401603
tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 143913711

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride (CID 68508856) is N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride is Cl.NC1[C@H]2CN(C(=O)[C@@H]3CCC[C@H](NC(=O)c4ccc(-c5cccc(F)c5)nc4)C3)C[C@@H]12.
What is the InChIKey of N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride?
The InChIKey is XWMGXNBFSBFXGH-KEQIAZPYSA-N. The full InChI is InChI=1S/C24H27FN4O2.ClH/c25-17-5-1-3-14(9-17)21-8-7-16(11-27-21)23(30)28-18-6-2-4-15(10-18)24(31)29-12-19-20(13-29)22(19)26;/h1,3,5,7-9,11,15,18-20,22H,2,4,6,10,12-13,26H2,(H,28,30);1H/t15-,18+,19-,20+,22?;/m1./s1.
What are the key properties of N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride?
N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride has a molecular weight of 458.97 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 68508856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).