5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine

C31H30F2N6O4 — CID 150806823

IUPAC5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nc5cc(O[C@@H]6CCOC6)c(O[C@H]6CCOC6)cc5[nH]4)c3n2)c1
InChIInChI=1S/C31H30F2N6O4/c32-18-3-4-23(33)21(12-18)26-2-1-8-38(26)29-5-9-39-31(37-29)22(15-34-39)30-35-24-13-27(42-19-6-10-40-16-19)28(14-25(24)36-30)43-20-7-11-41-17-20/h3-5,9,12-15,19-20,26H,1-2,6-8,10-11,16-17H2,(H,35,36)/t19-,20+,26-/m1/s1
InChIKeyKHAWEQSYAJNBQR-BVFVYWQFSA-N
MW588.62 g/mol
LogP5.23
Rot. Bonds7

About 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 150806823) has the molecular formula C31H30F2N6O4 and a molecular weight of 588.62 g/mol. Its IUPAC name is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID150806823
Molecular FormulaC31H30F2N6O4
Molecular Weight588.62 g/mol
Exact Mass588.23
IUPAC Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nc5cc(O[C@@H]6CCOC6)c(O[C@H]6CCOC6)cc5[nH]4)c3n2)c1
InChIInChI=1S/C31H30F2N6O4/c32-18-3-4-23(33)21(12-18)26-2-1-8-38(26)29-5-9-39-31(37-29)22(15-34-39)30-35-24-13-27(42-19-6-10-40-16-19)28(14-25(24)36-30)43-20-7-11-41-17-20/h3-5,9,12-15,19-20,26H,1-2,6-8,10-11,16-17H2,(H,35,36)/t19-,20+,26-/m1/s1
InChIKeyKHAWEQSYAJNBQR-BVFVYWQFSA-N
XLogP5.23
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

7-(1H-indol-2-yl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 135545443
3,4-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766933
N-(3,4-dimethoxyphenyl)-6-(1-methylindazol-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473315
N-(3,4-dimethoxyphenyl)-6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473380
N-(3,4-dimethoxyphenyl)-6-(1H-indazol-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473411
N-(3,4-dimethoxyphenyl)-6-(1-methylindazol-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473650
N-methyl(5-(3-(5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methanamine
CID 135497834
1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
CID 135497840
3-[6-(1-methylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
CID 162648691
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methoxy-1H-benzimidazole
CID 122189082
N-[(4-methoxyphenyl)methyl]-1-methyl-5-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzimidazol-2-amine
CID 145951848
1-methyl-5-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 145952159

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine (CID 150806823) is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine is Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4nc5cc(O[C@@H]6CCOC6)c(O[C@H]6CCOC6)cc5[nH]4)c3n2)c1.
What is the InChIKey of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is KHAWEQSYAJNBQR-BVFVYWQFSA-N. The full InChI is InChI=1S/C31H30F2N6O4/c32-18-3-4-23(33)21(12-18)26-2-1-8-38(26)29-5-9-39-31(37-29)22(15-34-39)30-35-24-13-27(42-19-6-10-40-16-19)28(14-25(24)36-30)43-20-7-11-41-17-20/h3-5,9,12-15,19-20,26H,1-2,6-8,10-11,16-17H2,(H,35,36)/t19-,20+,26-/m1/s1.
What are the key properties of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine?
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 588.62 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[6-[(3S)-oxolan-3-yl]oxy-5-[(3R)-oxolan-3-yl]oxy-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 150806823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).