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

C25H19F4N7O — CID 146660161

IUPAC6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2c(cc1OC(F)F)NC(c1cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc13)N2
InChIInChI=1S/C25H19F4N7O/c26-14-3-4-17(27)15(9-14)20-2-1-6-35(20)22-5-7-36-24(34-22)16(12-31-36)23-32-18-8-13(11-30)21(37-25(28)29)10-19(18)33-23/h3-5,7-10,12,20,23,25,32-33H,1-2,6H2
InChIKeyBMWHTQDPZNFXQL-UHFFFAOYSA-N
MW509.47 g/mol
LogP5.36
Rot. Bonds5

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

6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile (PubChem CID 146660161) has the molecular formula C25H19F4N7O and a molecular weight of 509.47 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile
PubChem CID146660161
Molecular FormulaC25H19F4N7O
Molecular Weight509.47 g/mol
Exact Mass509.16
IUPAC Name6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2c(cc1OC(F)F)NC(c1cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc13)N2
InChIInChI=1S/C25H19F4N7O/c26-14-3-4-17(27)15(9-14)20-2-1-6-35(20)22-5-7-36-24(34-22)16(12-31-36)23-32-18-8-13(11-30)21(37-25(28)29)10-19(18)33-23/h3-5,7-10,12,20,23,25,32-33H,1-2,6H2
InChIKeyBMWHTQDPZNFXQL-UHFFFAOYSA-N
XLogP5.36
TPSA90.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile (CID 146660161) is 6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile is N#Cc1cc2c(cc1OC(F)F)NC(c1cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc13)N2.
What is the InChIKey of 6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile?
The InChIKey is BMWHTQDPZNFXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O/c26-14-3-4-17(27)15(9-14)20-2-1-6-35(20)22-5-7-36-24(34-22)16(12-31-36)23-32-18-8-13(11-30)21(37-25(28)29)10-19(18)33-23/h3-5,7-10,12,20,23,25,32-33H,1-2,6H2.
What are the key properties of 6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile?
6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile has a molecular weight of 509.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2,3-dihydro-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 146660161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).