2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide

C20H17F3N8O2 — CID 136502585

IUPAC2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1CN(C)N2)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)on1
InChIInChI=1S/C20H17F3N8O2/c1-9(26-19(32)16-11-7-31(2)29-17(11)25-8-24-16)13-6-15(33-30-13)18-27-12-4-3-10(20(21,22)23)5-14(12)28-18/h3-6,8-9H,7H2,1-2H3,(H,26,32)(H,27,28)(H,24,25,29)/t9-/m1/s1
InChIKeyLSELGKHXOMPRSA-SECBINFHSA-N
MW458.40 g/mol
LogP3.29
Rot. Bonds4

About 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide

2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 136502585) has the molecular formula C20H17F3N8O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID136502585
Molecular FormulaC20H17F3N8O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1CN(C)N2)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)on1
InChIInChI=1S/C20H17F3N8O2/c1-9(26-19(32)16-11-7-31(2)29-17(11)25-8-24-16)13-6-15(33-30-13)18-27-12-4-3-10(20(21,22)23)5-14(12)28-18/h3-6,8-9H,7H2,1-2H3,(H,26,32)(H,27,28)(H,24,25,29)/t9-/m1/s1
InChIKeyLSELGKHXOMPRSA-SECBINFHSA-N
XLogP3.29
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide
CID 139564868
(2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol
CID 137223687
7-oxo-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]ethyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide
CID 143245819
6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223646
5-chloro-N-[(1S)-1-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide
CID 137249496
N-propan-2-yl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
CID 4915116
2-(5-bromofuran-2-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 112730249
5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide
CID 136502570
6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide
CID 136502592
4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol
CID 139564864
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanone
CID 67378249
4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731138

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 136502585) is 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1ncnc2c1CN(C)N2)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)on1.
What is the InChIKey of 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is LSELGKHXOMPRSA-SECBINFHSA-N. The full InChI is InChI=1S/C20H17F3N8O2/c1-9(26-19(32)16-11-7-31(2)29-17(11)25-8-24-16)13-6-15(33-30-13)18-27-12-4-3-10(20(21,22)23)5-14(12)28-18/h3-6,8-9H,7H2,1-2H3,(H,26,32)(H,27,28)(H,24,25,29)/t9-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide?
2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 136502585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).