6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one

C20H19ClF5N5O2 — CID 159153257

IUPAC6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one
SMILESCC(=O)CCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1
InChIInChI=1S/C20H19ClF5N5O2/c1-10(32)5-3-4-6-33-12-7-13(22)15(14(23)8-12)16-17(21)30-19-27-9-28-31(19)18(16)29-11(2)20(24,25)26/h7-9,11,29H,3-6H2,1-2H3/t11-/m0/s1
InChIKeyKJOOAMUUHIEQNC-NSHDSACASA-N
MW491.85 g/mol
LogP5.22
Rot. Bonds9

About 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one

6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one (PubChem CID 159153257) has the molecular formula C20H19ClF5N5O2 and a molecular weight of 491.85 g/mol. Its IUPAC name is 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one.

Molecular Properties

Compound Name6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one
PubChem CID159153257
Molecular FormulaC20H19ClF5N5O2
Molecular Weight491.85 g/mol
Exact Mass491.11
IUPAC Name6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one
SMILESCC(=O)CCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1
InChIInChI=1S/C20H19ClF5N5O2/c1-10(32)5-3-4-6-33-12-7-13(22)15(14(23)8-12)16-17(21)30-19-27-9-28-31(19)18(16)29-11(2)20(24,25)26/h7-9,11,29H,3-6H2,1-2H3/t11-/m0/s1
InChIKeyKJOOAMUUHIEQNC-NSHDSACASA-N
XLogP5.22
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.85
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol
CID 11430883
5-chloro-6-[4-[3-(ethylamino)propoxy]-2,6-difluorophenyl]-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 72963288
4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid
CID 162583295
5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 89203292
6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 118292163
5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 130450539
3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluoroanilino]propyl-trimethylazanium
CID 87676778
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 15544759
7-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]imidazo[1,2-a]pyrimidin-5-amine
CID 11518566
tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate
CID 175387422
5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 166514862
5-chloro-6-(5-chloropyrimidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 59014454

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one?
The IUPAC name of 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one (CID 159153257) is 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one.
What is the SMILES notation for 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one?
The canonical SMILES for 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one is CC(=O)CCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1.
What is the InChIKey of 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one?
The InChIKey is KJOOAMUUHIEQNC-NSHDSACASA-N. The full InChI is InChI=1S/C20H19ClF5N5O2/c1-10(32)5-3-4-6-33-12-7-13(22)15(14(23)8-12)16-17(21)30-19-27-9-28-31(19)18(16)29-11(2)20(24,25)26/h7-9,11,29H,3-6H2,1-2H3/t11-/m0/s1.
What are the key properties of 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one?
6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one has a molecular weight of 491.85 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one is sourced from PubChem (CID 159153257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).