4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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

C28H39F3N6O — CID 118219356

IUPAC4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)nc1
InChIInChI=1S/C28H39F3N6O/c1-17(2)26-35-34-18(3)37(26)23-14-21-5-6-22(15-23)36(21)13-10-24(20-4-7-25(29)32-16-20)33-27(38)19-8-11-28(30,31)12-9-19/h4,7,16-17,19,21-24H,5-6,8-15H2,1-3H3,(H,33,38)/t21?,22?,23?,24-/m0/s1
InChIKeyZMAZFLYNXDWFFF-GVWQBGCGSA-N
MW532.66 g/mol
LogP5.49
Rot. Bonds8

About 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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

4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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 (PubChem CID 118219356) has the molecular formula C28H39F3N6O and a molecular weight of 532.66 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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.

Molecular Properties

Compound Name4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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
PubChem CID118219356
Molecular FormulaC28H39F3N6O
Molecular Weight532.66 g/mol
Exact Mass532.31
IUPAC Name4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)nc1
InChIInChI=1S/C28H39F3N6O/c1-17(2)26-35-34-18(3)37(26)23-14-21-5-6-22(15-23)36(21)13-10-24(20-4-7-25(29)32-16-20)33-27(38)19-8-11-28(30,31)12-9-19/h4,7,16-17,19,21-24H,5-6,8-15H2,1-3H3,(H,33,38)/t21?,22?,23?,24-/m0/s1
InChIKeyZMAZFLYNXDWFFF-GVWQBGCGSA-N
XLogP5.49
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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?
The IUPAC name of 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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 118219356) is 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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.
What is the SMILES notation for 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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?
The canonical SMILES for 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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 is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)nc1.
What is the InChIKey of 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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?
The InChIKey is ZMAZFLYNXDWFFF-GVWQBGCGSA-N. The full InChI is InChI=1S/C28H39F3N6O/c1-17(2)26-35-34-18(3)37(26)23-14-21-5-6-22(15-23)36(21)13-10-24(20-4-7-25(29)32-16-20)33-27(38)19-8-11-28(30,31)12-9-19/h4,7,16-17,19,21-24H,5-6,8-15H2,1-3H3,(H,33,38)/t21?,22?,23?,24-/m0/s1.
What are the key properties of 4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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?
4,4-difluoro-N-[(1S)-1-(6-fluoro-3-pyridinyl)-3-[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 has a molecular weight of 532.66 g/mol, XLogP of 5.49, 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)-1-(6-fluoro-3-pyridinyl)-3-[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 is sourced from PubChem (CID 118219356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).