(2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol

C28H22Cl2F3N5O — CID 169148128

IUPAC(2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1cc(-c2ccc(C(F)(F)F)nc2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C28H22Cl2F3N5O/c1-2-19(15-39)35-24-13-22(17-9-12-23(34-14-17)28(31,32)33)38-27(36-24)25(16-7-10-18(29)11-8-16)26(37-38)20-5-3-4-6-21(20)30/h3-14,19,39H,2,15H2,1H3,(H,35,36)/t19-/m0/s1
InChIKeyOTIOEOYEOGULSD-IBGZPJMESA-N
MW572.42 g/mol
LogP7.63
Rot. Bonds7

About (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol

(2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol (PubChem CID 169148128) has the molecular formula C28H22Cl2F3N5O and a molecular weight of 572.42 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
PubChem CID169148128
Molecular FormulaC28H22Cl2F3N5O
Molecular Weight572.42 g/mol
Exact Mass571.12
IUPAC Name(2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1cc(-c2ccc(C(F)(F)F)nc2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C28H22Cl2F3N5O/c1-2-19(15-39)35-24-13-22(17-9-12-23(34-14-17)28(31,32)33)38-27(36-24)25(16-7-10-18(29)11-8-16)26(37-38)20-5-3-4-6-21(20)30/h3-14,19,39H,2,15H2,1H3,(H,35,36)/t19-/m0/s1
InChIKeyOTIOEOYEOGULSD-IBGZPJMESA-N
XLogP7.63
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol with MolForge

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Related Compounds

[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 170129081
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol
CID 169148079
7-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 21083721
6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 15603530
1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid
CID 69212529
1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide
CID 169148084
7-(2-chlorophenyl)-8-(6-methoxy-3-pyridinyl)-2-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 11190148
(2R)-2-[[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
CID 156866263
3-ethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]pyridin-2-amine
CID 175748083
N-[5-(2-chlorophenyl)-4-(4-chlorophenyl)-2-pyridinyl]-2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetohydrazide
CID 68690859
[3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane
CID 143380078
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid
CID 21083691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol (CID 169148128) is (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1cc(-c2ccc(C(F)(F)F)nc2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
The InChIKey is OTIOEOYEOGULSD-IBGZPJMESA-N. The full InChI is InChI=1S/C28H22Cl2F3N5O/c1-2-19(15-39)35-24-13-22(17-9-12-23(34-14-17)28(31,32)33)38-27(36-24)25(16-7-10-18(29)11-8-16)26(37-38)20-5-3-4-6-21(20)30/h3-14,19,39H,2,15H2,1H3,(H,35,36)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
(2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol has a molecular weight of 572.42 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol is sourced from PubChem (CID 169148128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).