4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide

C28H40F2N6O — CID 126567273

IUPAC4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccnc1
InChIInChI=1S/C28H40F2N6O/c1-18(2)26-34-33-19(3)36(26)24-15-22-6-7-23(16-24)35(22)14-10-25(21-5-4-13-31-17-21)32-27(37)20-8-11-28(29,30)12-9-20/h4-5,13,17-18,20,22-25H,6-12,14-16H2,1-3H3,(H,32,37)/t22-,23+,24?,25-/m0/s1
InChIKeyPEAADRHIUVMAIS-NPZNXQLHSA-N
MW514.67 g/mol
LogP5.35
Rot. Bonds8

About 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide (PubChem CID 126567273) has the molecular formula C28H40F2N6O and a molecular weight of 514.67 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide
PubChem CID126567273
Molecular FormulaC28H40F2N6O
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Name4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccnc1
InChIInChI=1S/C28H40F2N6O/c1-18(2)26-34-33-19(3)36(26)24-15-22-6-7-23(16-24)35(22)14-10-25(21-5-4-13-31-17-21)32-27(37)20-8-11-28(29,30)12-9-20/h4-5,13,17-18,20,22-25H,6-12,14-16H2,1-3H3,(H,32,37)/t22-,23+,24?,25-/m0/s1
InChIKeyPEAADRHIUVMAIS-NPZNXQLHSA-N
XLogP5.35
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

(2s,3s)-3-Amino-4-(3,3-Difluoropyrrolidin-1-Yl)-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-6-Ylcyclohexyl)butanamide
CID 11554165
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 54584803
(3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 45263687
1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-3-methylbutan-1-one
CID 3476108
CID 90666578
CID 90666578
[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium
CID 24916987
(R)-3-amino-4-(2,5-difluorophenyl)-1-(3-(pyridin-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431214
(R)-3-amino-1-((S)-2-(1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45487918
(3R)-1-[(5aS,9aR)-1-pyridin-2-yl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 137637588
4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide
CID 145986205
US10167299, Example 36
CID 118219267
US10167299, Example 34
CID 118219356

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide (CID 126567273) is 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccnc1.
What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide?
The InChIKey is PEAADRHIUVMAIS-NPZNXQLHSA-N. The full InChI is InChI=1S/C28H40F2N6O/c1-18(2)26-34-33-19(3)36(26)24-15-22-6-7-23(16-24)35(22)14-10-25(21-5-4-13-31-17-21)32-27(37)20-8-11-28(29,30)12-9-20/h4-5,13,17-18,20,22-25H,6-12,14-16H2,1-3H3,(H,32,37)/t22-,23+,24?,25-/m0/s1.
What are the key properties of 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-pyridin-3-ylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 126567273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).