6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide

C22H27FN4O2 — CID 59401603

IUPAC6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide
SMILESCNCCNC(=O)[C@H]1CCC[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)nc2)C1
InChIInChI=1S/C22H27FN4O2/c1-24-10-11-25-21(28)16-5-3-7-19(13-16)27-22(29)17-8-9-20(26-14-17)15-4-2-6-18(23)12-15/h2,4,6,8-9,12,14,16,19,24H,3,5,7,10-11,13H2,1H3,(H,25,28)(H,27,29)/t16-,19+/m0/s1
InChIKeyQORNGTMNGKWRJD-QFBILLFUSA-N
MW398.48 g/mol
LogP2.51
Rot. Bonds7

About 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide

6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 59401603) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID59401603
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide
SMILESCNCCNC(=O)[C@H]1CCC[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)nc2)C1
InChIInChI=1S/C22H27FN4O2/c1-24-10-11-25-21(28)16-5-3-7-19(13-16)27-22(29)17-8-9-20(26-14-17)15-4-2-6-18(23)12-15/h2,4,6,8-9,12,14,16,19,24H,3,5,7,10-11,13H2,1H3,(H,25,28)(H,27,29)/t16-,19+/m0/s1
InChIKeyQORNGTMNGKWRJD-QFBILLFUSA-N
XLogP2.51
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-fluorophenyl)-N-[3-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclohexyl]pyridine-3-carboxamide
CID 68507339
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-[3-(1-hydroxyethyl)cyclohexyl]pyridine-3-carboxamide
CID 67070250
6-(3-fluorophenyl)-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 59401403
N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401499
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
tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 143913711
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
6-(3-fluorophenyl)-N-[(1R,3S)-3-(4-hydroxypiperidine-1-carbonyl)cyclopentyl]pyridine-3-carboxamide
CID 91031311
N-[4-(dimethylcarbamoylamino)cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401474

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide (CID 59401603) is 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide is CNCCNC(=O)[C@H]1CCC[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)nc2)C1.
What is the InChIKey of 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is QORNGTMNGKWRJD-QFBILLFUSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-24-10-11-25-21(28)16-5-3-7-19(13-16)27-22(29)17-8-9-20(26-14-17)15-4-2-6-18(23)12-15/h2,4,6,8-9,12,14,16,19,24H,3,5,7,10-11,13H2,1H3,(H,25,28)(H,27,29)/t16-,19+/m0/s1.
What are the key properties of 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide?
6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-[(1R,3S)-3-[2-(methylamino)ethylcarbamoyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 59401603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).