1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile

C23H24F3N6OP — CID 175710538

IUPAC1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile
SMILESCP(C)(=O)c1c(C#N)ccc2ccn(-c3nc(NC4C[C@H]5CC[C@@H](C4)N5)ncc3C(F)(F)F)c12
InChIInChI=1S/C23H24F3N6OP/c1-34(2,33)20-14(11-27)4-3-13-7-8-32(19(13)20)21-18(23(24,25)26)12-28-22(31-21)30-17-9-15-5-6-16(10-17)29-15/h3-4,7-8,12,15-17,29H,5-6,9-10H2,1-2H3,(H,28,30,31)/t15-,16+,17?
InChIKeyAGQXVJAHYMOMBQ-SJPCQFCGSA-N
MW488.45 g/mol
LogP4.25
Rot. Bonds4

About 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile

1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile (PubChem CID 175710538) has the molecular formula C23H24F3N6OP and a molecular weight of 488.45 g/mol. Its IUPAC name is 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile.

Molecular Properties

Compound Name1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile
PubChem CID175710538
Molecular FormulaC23H24F3N6OP
Molecular Weight488.45 g/mol
Exact Mass488.17
IUPAC Name1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile
SMILESCP(C)(=O)c1c(C#N)ccc2ccn(-c3nc(NC4C[C@H]5CC[C@@H](C4)N5)ncc3C(F)(F)F)c12
InChIInChI=1S/C23H24F3N6OP/c1-34(2,33)20-14(11-27)4-3-13-7-8-32(19(13)20)21-18(23(24,25)26)12-28-22(31-21)30-17-9-15-5-6-16(10-17)29-15/h3-4,7-8,12,15-17,29H,5-6,9-10H2,1-2H3,(H,28,30,31)/t15-,16+,17?
InChIKeyAGQXVJAHYMOMBQ-SJPCQFCGSA-N
XLogP4.25
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile?
The IUPAC name of 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile (CID 175710538) is 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile.
What is the SMILES notation for 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile?
The canonical SMILES for 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile is CP(C)(=O)c1c(C#N)ccc2ccn(-c3nc(NC4C[C@H]5CC[C@@H](C4)N5)ncc3C(F)(F)F)c12.
What is the InChIKey of 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile?
The InChIKey is AGQXVJAHYMOMBQ-SJPCQFCGSA-N. The full InChI is InChI=1S/C23H24F3N6OP/c1-34(2,33)20-14(11-27)4-3-13-7-8-32(19(13)20)21-18(23(24,25)26)12-28-22(31-21)30-17-9-15-5-6-16(10-17)29-15/h3-4,7-8,12,15-17,29H,5-6,9-10H2,1-2H3,(H,28,30,31)/t15-,16+,17?.
What are the key properties of 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile?
1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile has a molecular weight of 488.45 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile is sourced from PubChem (CID 175710538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).