2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide

C25H18F2N8O — CID 162503191

IUPAC2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide
SMILES[C-]#[N+]c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2cc1C(N)=O
InChIInChI=1S/C25H18F2N8O/c1-29-18-11-20-19(10-15(18)23(28)36)31-24(32-20)16-12-30-35-8-6-22(33-25(16)35)34-7-2-3-21(34)14-9-13(26)4-5-17(14)27/h4-6,8-12,21H,2-3,7H2,(H2,28,36)(H,31,32)/t21-/m1/s1
InChIKeyGHKQTIZOZHFWSJ-OAQYLSRUSA-N
MW484.47 g/mol
LogP4.54
Rot. Bonds4

About 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide (PubChem CID 162503191) has the molecular formula C25H18F2N8O and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide
PubChem CID162503191
Molecular FormulaC25H18F2N8O
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide
SMILES[C-]#[N+]c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2cc1C(N)=O
InChIInChI=1S/C25H18F2N8O/c1-29-18-11-20-19(10-15(18)23(28)36)31-24(32-20)16-12-30-35-8-6-22(33-25(16)35)34-7-2-3-21(34)14-9-13(26)4-5-17(14)27/h4-6,8-12,21H,2-3,7H2,(H2,28,36)(H,31,32)/t21-/m1/s1
InChIKeyGHKQTIZOZHFWSJ-OAQYLSRUSA-N
XLogP4.54
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-methoxy-3H-benzimidazol-5-yl]methanol
CID 150870637
N'-cyclopropyl-N'-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]oxamide
CID 140663095
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
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
2-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]-1-piperazin-1-ylethanone
CID 121395060
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
(3S)-1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidin-3-ol
CID 121333491
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[3-(2,3-dihydro-1-benzofuran-6-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidine
CID 150117040
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

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-isocyano-1H-benzimidazole-5-carboxamide?
The IUPAC name of 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) is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide is [C-]#[N+]c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2cc1C(N)=O.
What is the InChIKey of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide?
The InChIKey is GHKQTIZOZHFWSJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H18F2N8O/c1-29-18-11-20-19(10-15(18)23(28)36)31-24(32-20)16-12-30-35-8-6-22(33-25(16)35)34-7-2-3-21(34)14-9-13(26)4-5-17(14)27/h4-6,8-12,21H,2-3,7H2,(H2,28,36)(H,31,32)/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-isocyano-1H-benzimidazole-5-carboxamide?
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carboxamide has a molecular weight of 484.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-isocyano-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 162503191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).