2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine

C24H25F3N6O — CID 157044785

IUPAC2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
SMILESCc1cnc2c(C34CC(C(F)(F)F)(C3)C4)nc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc2n1
InChIInChI=1S/C24H25F3N6O/c1-13-7-28-18-19(22-10-23(11-22,12-22)24(25,26)27)31-20(32-21(18)30-13)14-4-5-34-17(6-14)15-8-29-33(9-15)16-2-3-16/h7-9,14,16-17H,2-6,10-12H2,1H3/t14-,17+,22?,23?/m1/s1
InChIKeyIUEMJNUZWGXKND-QHEUPSCISA-N
MW470.50 g/mol
LogP4.88
Rot. Bonds4

About 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine

2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine (PubChem CID 157044785) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine.

Molecular Properties

Compound Name2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
PubChem CID157044785
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
SMILESCc1cnc2c(C34CC(C(F)(F)F)(C3)C4)nc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc2n1
InChIInChI=1S/C24H25F3N6O/c1-13-7-28-18-19(22-10-23(11-22,12-22)24(25,26)27)31-20(32-21(18)30-13)14-4-5-34-17(6-14)15-8-29-33(9-15)16-2-3-16/h7-9,14,16-17H,2-6,10-12H2,1H3/t14-,17+,22?,23?/m1/s1
InChIKeyIUEMJNUZWGXKND-QHEUPSCISA-N
XLogP4.88
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethyl-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-b]pyrazine
CID 157044736
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-methylsulfanyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine;prop-1-ene
CID 177137387
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine
CID 177137272
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine
CID 177137232
7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2-methyl-5-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyrido[3,4-b]pyrazine
CID 166123215
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine
CID 166123326
1-cyclobutyl-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one
CID 177138228
2-[(2R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine
CID 166122367
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
CID 166121829
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
CID 166123351
2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane
CID 166122825
2-[(2R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(2,4,6-trifluorophenyl)pteridine
CID 166121798

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine?
The IUPAC name of 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine (CID 157044785) is 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine.
What is the SMILES notation for 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine?
The canonical SMILES for 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine is Cc1cnc2c(C34CC(C(F)(F)F)(C3)C4)nc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc2n1.
What is the InChIKey of 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine?
The InChIKey is IUEMJNUZWGXKND-QHEUPSCISA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-13-7-28-18-19(22-10-23(11-22,12-22)24(25,26)27)31-20(32-21(18)30-13)14-4-5-34-17(6-14)15-8-29-33(9-15)16-2-3-16/h7-9,14,16-17H,2-6,10-12H2,1H3/t14-,17+,22?,23?/m1/s1.
What are the key properties of 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine?
2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine has a molecular weight of 470.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine is sourced from PubChem (CID 157044785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).