3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid

C16H14F3N4O3P — CID 170129730

IUPAC3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid
SMILESCP(C)(=O)c1c(C(=O)O)ccc2c(-c3nc(N)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C16H14F3N4O3P/c1-27(2,26)13-8(14(24)25)4-3-7-9(5-21-12(7)13)11-10(16(17,18)19)6-22-15(20)23-11/h3-6,21H,1-2H3,(H,24,25)(H2,20,22,23)
InChIKeyCNYIOVDFIDFJCC-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.17
Rot. Bonds3

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

3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid (PubChem CID 170129730) has the molecular formula C16H14F3N4O3P and a molecular weight of 398.28 g/mol. Its IUPAC name is 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid
PubChem CID170129730
Molecular FormulaC16H14F3N4O3P
Molecular Weight398.28 g/mol
Exact Mass398.08
IUPAC Name3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid
SMILESCP(C)(=O)c1c(C(=O)O)ccc2c(-c3nc(N)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C16H14F3N4O3P/c1-27(2,26)13-8(14(24)25)4-3-7-9(5-21-12(7)13)11-10(16(17,18)19)6-22-15(20)23-11/h3-6,21H,1-2H3,(H,24,25)(H2,20,22,23)
InChIKeyCNYIOVDFIDFJCC-UHFFFAOYSA-N
XLogP3.17
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
CID 168947834
methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 170129473
7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 164544654
28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one
CID 176511186
methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 176737638
7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 170316692
(17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene
CID 176737720
3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-7-methylsulfanyl-1H-indole
CID 163214404
2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 175569427
(17S,20S)-28-dimethylphosphoryl-10-methyl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene
CID 176737650
(17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
CID 176733151
(17S,20S)-28-dimethylphosphoryl-14-fluoro-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
CID 170129350

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid (CID 170129730) is 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid is CP(C)(=O)c1c(C(=O)O)ccc2c(-c3nc(N)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid?
The InChIKey is CNYIOVDFIDFJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N4O3P/c1-27(2,26)13-8(14(24)25)4-3-7-9(5-21-12(7)13)11-10(16(17,18)19)6-22-15(20)23-11/h3-6,21H,1-2H3,(H,24,25)(H2,20,22,23).
What are the key properties of 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid?
3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid has a molecular weight of 398.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid is sourced from PubChem (CID 170129730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).