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

C27H22F2N6O6 — CID 157021518

IUPAC[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate
SMILESCOC(=O)Oc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1OC(=O)OC
InChIInChI=1S/C27H22F2N6O6/c1-38-26(36)40-21-11-18-19(12-22(21)41-27(37)39-2)32-24(31-18)16-13-30-35-9-7-23(33-25(16)35)34-8-3-4-20(34)15-10-14(28)5-6-17(15)29/h5-7,9-13,20H,3-4,8H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyOYZIELVFMPPHSU-HXUWFJFHSA-N
MW564.51 g/mol
LogP5.18
Rot. Bonds5

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

[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate (PubChem CID 157021518) has the molecular formula C27H22F2N6O6 and a molecular weight of 564.51 g/mol. Its IUPAC name is [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate.

Molecular Properties

Compound Name[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate
PubChem CID157021518
Molecular FormulaC27H22F2N6O6
Molecular Weight564.51 g/mol
Exact Mass564.16
IUPAC Name[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate
SMILESCOC(=O)Oc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1OC(=O)OC
InChIInChI=1S/C27H22F2N6O6/c1-38-26(36)40-21-11-18-19(12-22(21)41-27(37)39-2)32-24(31-18)16-13-30-35-9-7-23(33-25(16)35)34-8-3-4-20(34)15-10-14(28)5-6-17(15)29/h5-7,9-13,20H,3-4,8H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyOYZIELVFMPPHSU-HXUWFJFHSA-N
XLogP5.18
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate with MolForge

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Related Compounds

N-((5-(3-(5-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135497841
7-(1H-indol-2-yl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 135545443
N-[3,4-bis(methyloxy)phenyl]-5-methyl-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
CID 11405758
N-(benzo[d][1,3]dioxol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24815997
3-methoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766930
2,3-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 54766932
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-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3-(trifluoromethoxy)aniline
CID 54767086
6-(3H-benzimidazol-5-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473230
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

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-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate?
The IUPAC name of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate (CID 157021518) is [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate.
What is the SMILES notation for [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate?
The canonical SMILES for [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate is COC(=O)Oc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1OC(=O)OC.
What is the InChIKey of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate?
The InChIKey is OYZIELVFMPPHSU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H22F2N6O6/c1-38-26(36)40-21-11-18-19(12-22(21)41-27(37)39-2)32-24(31-18)16-13-30-35-9-7-23(33-25(16)35)34-8-3-4-20(34)15-10-14(28)5-6-17(15)29/h5-7,9-13,20H,3-4,8H2,1-2H3,(H,31,32)/t20-/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-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate?
[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate has a molecular weight of 564.51 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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-methoxycarbonyloxy-1H-benzimidazol-5-yl] methyl carbonate is sourced from PubChem (CID 157021518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).