[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol

C18H21F3N8O — CID 140943461

IUPAC[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol
SMILESCn1cnc(C(C)(C)n2cc(Nc3ncc(C(F)(F)F)c(C4CC4)n3)c(CO)n2)n1
InChIInChI=1S/C18H21F3N8O/c1-17(2,15-23-9-28(3)27-15)29-7-12(13(8-30)26-29)24-16-22-6-11(18(19,20)21)14(25-16)10-4-5-10/h6-7,9-10,30H,4-5,8H2,1-3H3,(H,22,24,25)
InChIKeyAQBAIIJTHPTWPH-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.72
Rot. Bonds6

About [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol

[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol (PubChem CID 140943461) has the molecular formula C18H21F3N8O and a molecular weight of 422.42 g/mol. Its IUPAC name is [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol
PubChem CID140943461
Molecular FormulaC18H21F3N8O
Molecular Weight422.42 g/mol
Exact Mass422.18
IUPAC Name[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol
SMILESCn1cnc(C(C)(C)n2cc(Nc3ncc(C(F)(F)F)c(C4CC4)n3)c(CO)n2)n1
InChIInChI=1S/C18H21F3N8O/c1-17(2,15-23-9-28(3)27-15)29-7-12(13(8-30)26-29)24-16-22-6-11(18(19,20)21)14(25-16)10-4-5-10/h6-7,9-10,30H,4-5,8H2,1-3H3,(H,22,24,25)
InChIKeyAQBAIIJTHPTWPH-UHFFFAOYSA-N
XLogP2.72
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol with MolForge

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Related Compounds

4-cyclopropyl-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 135374556
5-chloro-4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 140943507
(3R)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3-methylpyrrolidin-2-one
CID 140943563
2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606632
4-N-ethyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093259
2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155461424
cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
CID 146565751
2-N-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 162606931
tert-butyl 4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 168889172
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
CID 170317913
4-cyclopropyl-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine
CID 135374327
4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170569837

Frequently Asked Questions

What is the IUPAC name of [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol?
The IUPAC name of [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol (CID 140943461) is [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol.
What is the SMILES notation for [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol?
The canonical SMILES for [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol is Cn1cnc(C(C)(C)n2cc(Nc3ncc(C(F)(F)F)c(C4CC4)n3)c(CO)n2)n1.
What is the InChIKey of [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol?
The InChIKey is AQBAIIJTHPTWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8O/c1-17(2,15-23-9-28(3)27-15)29-7-12(13(8-30)26-29)24-16-22-6-11(18(19,20)21)14(25-16)10-4-5-10/h6-7,9-10,30H,4-5,8H2,1-3H3,(H,22,24,25).
What are the key properties of [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol?
[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol has a molecular weight of 422.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-3-yl]methanol is sourced from PubChem (CID 140943461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).