1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C22H21F2N7 — CID 133276330

IUPAC1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCN(Cc3nccn3C(F)F)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H21F2N7/c1-15-12-20(31-18-5-3-2-4-17(18)27-21(31)16(15)13-25)29-10-8-28(9-11-29)14-19-26-6-7-30(19)22(23)24/h2-7,12,22H,8-11,14H2,1H3
InChIKeyMNIRQKBQVSCQPD-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.58
Rot. Bonds4

About 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 133276330) has the molecular formula C22H21F2N7 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID133276330
Molecular FormulaC22H21F2N7
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCN(Cc3nccn3C(F)F)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H21F2N7/c1-15-12-20(31-18-5-3-2-4-17(18)27-21(31)16(15)13-25)29-10-8-28(9-11-29)14-19-26-6-7-30(19)22(23)24/h2-7,12,22H,8-11,14H2,1H3
InChIKeyMNIRQKBQVSCQPD-UHFFFAOYSA-N
XLogP3.58
TPSA65.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 133276330) is 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(N2CCN(Cc3nccn3C(F)F)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MNIRQKBQVSCQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7/c1-15-12-20(31-18-5-3-2-4-17(18)27-21(31)16(15)13-25)29-10-8-28(9-11-29)14-19-26-6-7-30(19)22(23)24/h2-7,12,22H,8-11,14H2,1H3.
What are the key properties of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 421.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 133276330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).