1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol

C16H11F6N4O2P — CID 175462022

IUPAC1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol
SMILESO=Pc1cccc2c(-c3nc(NC(F)C(O)C(F)F)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C16H11F6N4O2P/c17-13(18)12(27)14(19)26-15-24-5-8(16(20,21)22)10(25-15)7-4-23-11-6(7)2-1-3-9(11)29-28/h1-5,12-14,23,27H,(H,24,25,26)
InChIKeyIFSQKDYLNVIJKN-UHFFFAOYSA-N
MW436.25 g/mol
LogP3.89
Rot. Bonds6

About 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol

1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 175462022) has the molecular formula C16H11F6N4O2P and a molecular weight of 436.25 g/mol. Its IUPAC name is 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol
PubChem CID175462022
Molecular FormulaC16H11F6N4O2P
Molecular Weight436.25 g/mol
Exact Mass436.05
IUPAC Name1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol
SMILESO=Pc1cccc2c(-c3nc(NC(F)C(O)C(F)F)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C16H11F6N4O2P/c17-13(18)12(27)14(19)26-15-24-5-8(16(20,21)22)10(25-15)7-4-23-11-6(7)2-1-3-9(11)29-28/h1-5,12-14,23,27H,(H,24,25,26)
InChIKeyIFSQKDYLNVIJKN-UHFFFAOYSA-N
XLogP3.89
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol
CID 167145484
N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine
CID 170358098
7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 164544654
(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 167145218
(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145555
cis-(1R,2S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145476
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile
CID 175858861
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674
(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
CID 167145180
2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 175569427

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol (CID 175462022) is 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol is O=Pc1cccc2c(-c3nc(NC(F)C(O)C(F)F)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is IFSQKDYLNVIJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N4O2P/c17-13(18)12(27)14(19)26-15-24-5-8(16(20,21)22)10(25-15)7-4-23-11-6(7)2-1-3-9(11)29-28/h1-5,12-14,23,27H,(H,24,25,26).
What are the key properties of 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol?
1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 436.25 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 175462022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).