2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone

C24H22F2N6O — CID 19791920

IUPAC2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)C(F)F
InChIInChI=1S/C24H22F2N6O/c1-2-14-32(24-20(8-5-13-27-24)21(33)22(25)26)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)23-28-30-31-29-23/h3-13,22H,2,14-15H2,1H3,(H,28,29,30,31)
InChIKeyCTTPPXVWQYXNRH-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.79
Rot. Bonds9

About 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone

2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone (PubChem CID 19791920) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone
PubChem CID19791920
Molecular FormulaC24H22F2N6O
Molecular Weight448.48 g/mol
Exact Mass448.18
IUPAC Name2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)C(F)F
InChIInChI=1S/C24H22F2N6O/c1-2-14-32(24-20(8-5-13-27-24)21(33)22(25)26)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)23-28-30-31-29-23/h3-13,22H,2,14-15H2,1H3,(H,28,29,30,31)
InChIKeyCTTPPXVWQYXNRH-UHFFFAOYSA-N
XLogP4.79
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone?
The IUPAC name of 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone (CID 19791920) is 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)C(F)F.
What is the InChIKey of 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone?
The InChIKey is CTTPPXVWQYXNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c1-2-14-32(24-20(8-5-13-27-24)21(33)22(25)26)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)23-28-30-31-29-23/h3-13,22H,2,14-15H2,1H3,(H,28,29,30,31).
What are the key properties of 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone?
2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone has a molecular weight of 448.48 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 19791920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).