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

C19H19F3N5O2P — CID 164544654

IUPAC7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESC[C@@H](CO)Nc1ncc(C(F)(F)F)c(-c2c[nH]c3c(P(C)(C)=O)c(C#N)ccc23)n1
InChIInChI=1S/C19H19F3N5O2P/c1-10(9-28)26-18-25-8-14(19(20,21)22)15(27-18)13-7-24-16-12(13)5-4-11(6-23)17(16)30(2,3)29/h4-5,7-8,10,24,28H,9H2,1-3H3,(H,25,26,27)/t10-/m0/s1
InChIKeyIRQUENQXVKQODF-JTQLQIEISA-N
MW437.36 g/mol
LogP3.56
Rot. Bonds5

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

7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (PubChem CID 164544654) has the molecular formula C19H19F3N5O2P and a molecular weight of 437.36 g/mol. Its IUPAC name is 7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
PubChem CID164544654
Molecular FormulaC19H19F3N5O2P
Molecular Weight437.36 g/mol
Exact Mass437.12
IUPAC Name7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESC[C@@H](CO)Nc1ncc(C(F)(F)F)c(-c2c[nH]c3c(P(C)(C)=O)c(C#N)ccc23)n1
InChIInChI=1S/C19H19F3N5O2P/c1-10(9-28)26-18-25-8-14(19(20,21)22)15(27-18)13-7-24-16-12(13)5-4-11(6-23)17(16)30(2,3)29/h4-5,7-8,10,24,28H,9H2,1-3H3,(H,25,26,27)/t10-/m0/s1
InChIKeyIRQUENQXVKQODF-JTQLQIEISA-N
XLogP3.56
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.56
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-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (CID 164544654) is 7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is C[C@@H](CO)Nc1ncc(C(F)(F)F)c(-c2c[nH]c3c(P(C)(C)=O)c(C#N)ccc23)n1.
What is the InChIKey of 7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The InChIKey is IRQUENQXVKQODF-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19F3N5O2P/c1-10(9-28)26-18-25-8-14(19(20,21)22)15(27-18)13-7-24-16-12(13)5-4-11(6-23)17(16)30(2,3)29/h4-5,7-8,10,24,28H,9H2,1-3H3,(H,25,26,27)/t10-/m0/s1.
What are the key properties of 7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile has a molecular weight of 437.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 164544654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).