7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

C23H26F3N6OP — CID 146662734

IUPAC7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESCC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1
InChIInChI=1S/C23H26F3N6OP/c1-22(2)7-14(9-28-12-22)31-21-30-11-17(23(24,25)26)18(32-21)16-10-29-19-15(16)6-5-13(8-27)20(19)34(3,4)33/h5-6,10-11,14,28-29H,7,9,12H2,1-4H3,(H,30,31,32)/t14-/m0/s1
InChIKeyDQFXKZPDQHUJLY-AWEZNQCLSA-N
MW490.47 g/mol
LogP4.56
Rot. Bonds4

About 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (PubChem CID 146662734) has the molecular formula C23H26F3N6OP and a molecular weight of 490.47 g/mol. Its IUPAC name is 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
PubChem CID146662734
Molecular FormulaC23H26F3N6OP
Molecular Weight490.47 g/mol
Exact Mass490.19
IUPAC Name7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESCC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1
InChIInChI=1S/C23H26F3N6OP/c1-22(2)7-14(9-28-12-22)31-21-30-11-17(23(24,25)26)18(32-21)16-10-29-19-15(16)6-5-13(8-27)20(19)34(3,4)33/h5-6,10-11,14,28-29H,7,9,12H2,1-4H3,(H,30,31,32)/t14-/m0/s1
InChIKeyDQFXKZPDQHUJLY-AWEZNQCLSA-N
XLogP4.56
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (CID 146662734) is 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1.
What is the InChIKey of 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The InChIKey is DQFXKZPDQHUJLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26F3N6OP/c1-22(2)7-14(9-28-12-22)31-21-30-11-17(23(24,25)26)18(32-21)16-10-29-19-15(16)6-5-13(8-27)20(19)34(3,4)33/h5-6,10-11,14,28-29H,7,9,12H2,1-4H3,(H,30,31,32)/t14-/m0/s1.
What are the key properties of 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile has a molecular weight of 490.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 146662734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).