(4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine

C22H22F2N8 — CID 66979848

IUPAC(4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1C(C)C
InChIInChI=1S/C22H22F2N8/c1-5-17-22-30-28-12(4)32(22)18-10-25-20(27-21(18)31(17)11(2)3)15-9-26-29-19(15)14-7-6-13(23)8-16(14)24/h6-11,17H,5H2,1-4H3,(H,26,29)/t17-/m1/s1
InChIKeyHKAASSLWCATPMU-QGZVFWFLSA-N
MW436.47 g/mol
LogP4.38
Rot. Bonds4

About (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 66979848) has the molecular formula C22H22F2N8 and a molecular weight of 436.47 g/mol. Its IUPAC name is (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID66979848
Molecular FormulaC22H22F2N8
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name(4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1C(C)C
InChIInChI=1S/C22H22F2N8/c1-5-17-22-30-28-12(4)32(22)18-10-25-20(27-21(18)31(17)11(2)3)15-9-26-29-19(15)14-7-6-13(23)8-16(14)24/h6-11,17H,5H2,1-4H3,(H,26,29)/t17-/m1/s1
InChIKeyHKAASSLWCATPMU-QGZVFWFLSA-N
XLogP4.38
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 67261109
2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone
CID 66979195
5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
CID 67499885
2-[4-[(4R)-5-(3,4-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
CID 66979580
N-[4-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-3-pyridinyl]benzenesulfonamide
CID 67498556
tert-butyl N-[[4-[(4R)-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-3-pyridinyl]methyl]carbamate
CID 140580364
(Z)-[(7R)-7-ethyl-6-methylidene-8-propan-2-yl-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-5-yl]methylidenehydrazine
CID 88587277
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1H-pyrazol-5-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67122043
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-(3-phenyl-4-pyridinyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979399
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499259
N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 45169458
(4R)-4-ethyl-5-propan-2-yl-7-[4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979585

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 66979848) is (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1C(C)C.
What is the InChIKey of (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is HKAASSLWCATPMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F2N8/c1-5-17-22-30-28-12(4)32(22)18-10-25-20(27-21(18)31(17)11(2)3)15-9-26-29-19(15)14-7-6-13(23)8-16(14)24/h6-11,17H,5H2,1-4H3,(H,26,29)/t17-/m1/s1.
What are the key properties of (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 436.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 66979848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).