methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate

C25H18F4N6O2 — CID 151358000

IUPACmethyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2c(F)c1F
InChIInChI=1S/C25H18F4N6O2/c1-37-25(36)14-10-17-22(21(29)20(14)28)33-23(31-17)15-11-30-35-8-6-19(32-24(15)35)34-7-2-3-18(34)13-9-12(26)4-5-16(13)27/h4-6,8-11,18H,2-3,7H2,1H3,(H,31,33)/t18-/m1/s1
InChIKeyONWKOJUJHWRNRI-GOSISDBHSA-N
MW510.45 g/mol
LogP4.96
Rot. Bonds4

About methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate

methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate (PubChem CID 151358000) has the molecular formula C25H18F4N6O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate
PubChem CID151358000
Molecular FormulaC25H18F4N6O2
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Namemethyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2c(F)c1F
InChIInChI=1S/C25H18F4N6O2/c1-37-25(36)14-10-17-22(21(29)20(14)28)33-23(31-17)15-11-30-35-8-6-19(32-24(15)35)34-7-2-3-18(34)13-9-12(26)4-5-16(13)27/h4-6,8-11,18H,2-3,7H2,1H3,(H,31,33)/t18-/m1/s1
InChIKeyONWKOJUJHWRNRI-GOSISDBHSA-N
XLogP4.96
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate (CID 151358000) is methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2c(F)c1F.
What is the InChIKey of methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate?
The InChIKey is ONWKOJUJHWRNRI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H18F4N6O2/c1-37-25(36)14-10-17-22(21(29)20(14)28)33-23(31-17)15-11-30-35-8-6-19(32-24(15)35)34-7-2-3-18(34)13-9-12(26)4-5-16(13)27/h4-6,8-11,18H,2-3,7H2,1H3,(H,31,33)/t18-/m1/s1.
What are the key properties of methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate?
methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate has a molecular weight of 510.45 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 151358000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).