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

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

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carbonitrile (PubChem CID 162503188) has the molecular formula C25H16F2N8 and a molecular weight of 466.46 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-carbonitrile.

Molecular Properties

Compound Name	2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carbonitrile
PubChem CID	162503188
Molecular Formula	C25H16F2N8
Molecular Weight	466.46 g/mol
Exact Mass	466.15
IUPAC Name	2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carbonitrile
SMILES	[C-]#[N+]c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2cc1C#N
InChI	InChI=1S/C25H16F2N8/c1-29-19-11-21-20(9-14(19)12-28)31-24(32-21)17-13-30-35-8-6-23(33-25(17)35)34-7-2-3-22(34)16-10-15(26)4-5-18(16)27/h4-6,8-11,13,22H,2-3,7H2,(H,31,32)/t22-/m1/s1
InChIKey	SEXOQSRZZXXUEB-JOCHJYFZSA-N
XLogP	5.31
TPSA	90.26 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-carbonitrile?

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-carbonitrile (CID 162503188) is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carbonitrile.

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-carbonitrile?

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-carbonitrile is [C-]#[N+]c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2cc1C#N.

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-carbonitrile?

The InChIKey is SEXOQSRZZXXUEB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H16F2N8/c1-29-19-11-21-20(9-14(19)12-28)31-24(32-21)17-13-30-35-8-6-23(33-25(17)35)34-7-2-3-22(34)16-10-15(26)4-5-18(16)27/h4-6,8-11,13,22H,2-3,7H2,(H,31,32)/t22-/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-carbonitrile?

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-isocyano-1H-benzimidazole-5-carbonitrile has a molecular weight of 466.46 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 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-carbonitrile is sourced from PubChem (CID 162503188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).