(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

C22H22F3N7O — CID 90405686

IUPAC(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C22H22F3N7O/c1-13-6-7-15(20-26-8-4-9-27-20)19(30-13)21(33)32-10-3-5-16(14(32)2)31-18-12-28-17(11-29-18)22(23,24)25/h4,6-9,11-12,14,16H,3,5,10H2,1-2H3,(H,29,31)/t14-,16+/m0/s1
InChIKeyPGWRQUUZMGZTCL-GOEBONIOSA-N
MW457.46 g/mol
LogP3.76
Rot. Bonds4

About (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 90405686) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID90405686
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C22H22F3N7O/c1-13-6-7-15(20-26-8-4-9-27-20)19(30-13)21(33)32-10-3-5-16(14(32)2)31-18-12-28-17(11-29-18)22(23,24)25/h4,6-9,11-12,14,16H,3,5,10H2,1-2H3,(H,29,31)/t14-,16+/m0/s1
InChIKeyPGWRQUUZMGZTCL-GOEBONIOSA-N
XLogP3.76
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 123724107
[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405036
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]methanone
CID 162587362
[6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271864
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,3R,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939858
(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118876901
N-[(2S,3R)-2-methyl-1-[[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine
CID 134503293
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,4R)-4-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 173004112
(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118867985
(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702410
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(3S,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118951302
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90414851

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (CID 90405686) is (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)n1.
What is the InChIKey of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is PGWRQUUZMGZTCL-GOEBONIOSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-13-6-7-15(20-26-8-4-9-27-20)19(30-13)21(33)32-10-3-5-16(14(32)2)31-18-12-28-17(11-29-18)22(23,24)25/h4,6-9,11-12,14,16H,3,5,10H2,1-2H3,(H,29,31)/t14-,16+/m0/s1.
What are the key properties of (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 90405686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).