[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol

C25H22F2N6O2 — CID 150870637

IUPAC[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol
SMILESCOc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1CO
InChIInChI=1S/C25H22F2N6O2/c1-35-22-11-20-19(9-14(22)13-34)29-24(30-20)17-12-28-33-8-6-23(31-25(17)33)32-7-2-3-21(32)16-10-15(26)4-5-18(16)27/h4-6,8-12,21,34H,2-3,7,13H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyKTYSGFHBNLQXDY-OAQYLSRUSA-N
MW476.49 g/mol
LogP4.39
Rot. Bonds5

About [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol

[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol (PubChem CID 150870637) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol
PubChem CID150870637
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol
SMILESCOc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1CO
InChIInChI=1S/C25H22F2N6O2/c1-35-22-11-20-19(9-14(22)13-34)29-24(30-20)17-12-28-33-8-6-23(31-25(17)33)32-7-2-3-21(32)16-10-15(26)4-5-18(16)27/h4-6,8-12,21,34H,2-3,7,13H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyKTYSGFHBNLQXDY-OAQYLSRUSA-N
XLogP4.39
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)pyrazolo[1,5-a]pyrimidine
CID 146660757
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide
CID 162503191
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carbonitrile
CID 162503188
(2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156778143
1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol
CID 157021517
4-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol
CID 156778134
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-fluoro-2-methylpropyl)pyrazolo[1,5-a]pyrimidin-3-amine
CID 90788377
1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethane-1,1-diol
CID 157021541
6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[1,3]dioxolo[4,5-f][1,3]benzoxazole
CID 162503184
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol
CID 166802386

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol?
The IUPAC name of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol (CID 150870637) is [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol.
What is the SMILES notation for [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol?
The canonical SMILES for [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol is COc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1CO.
What is the InChIKey of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol?
The InChIKey is KTYSGFHBNLQXDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-35-22-11-20-19(9-14(22)13-34)29-24(30-20)17-12-28-33-8-6-23(31-25(17)33)32-7-2-3-21(32)16-10-15(26)4-5-18(16)27/h4-6,8-12,21,34H,2-3,7,13H2,1H3,(H,29,30)/t21-/m1/s1.
What are the key properties of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol?
[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol has a molecular weight of 476.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol is sourced from PubChem (CID 150870637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).