6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C22H22F3N5O — CID 172555062

IUPAC6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2C(=O)N2CCNc3c(C)cccc32)n1
InChIInChI=1S/C22H22F3N5O/c1-13-5-3-6-17-19(13)27-8-10-30(17)21(31)18-7-4-9-29(18)20-15(12-26)16(22(23,24)25)11-14(2)28-20/h3,5-6,11,18,27H,4,7-10H2,1-2H3/t18-/m0/s1
InChIKeySPFFOYPEOVCJPT-SFHVURJKSA-N
MW429.45 g/mol
LogP4.02
Rot. Bonds2

About 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 172555062) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID172555062
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2C(=O)N2CCNc3c(C)cccc32)n1
InChIInChI=1S/C22H22F3N5O/c1-13-5-3-6-17-19(13)27-8-10-30(17)21(31)18-7-4-9-29(18)20-15(12-26)16(22(23,24)25)11-14(2)28-20/h3,5-6,11,18,27H,4,7-10H2,1-2H3/t18-/m0/s1
InChIKeySPFFOYPEOVCJPT-SFHVURJKSA-N
XLogP4.02
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 172555062) is 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2C(=O)N2CCNc3c(C)cccc32)n1.
What is the InChIKey of 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SPFFOYPEOVCJPT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-13-5-3-6-17-19(13)27-8-10-30(17)21(31)18-7-4-9-29(18)20-15(12-26)16(22(23,24)25)11-14(2)28-20/h3,5-6,11,18,27H,4,7-10H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 429.45 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 172555062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).