[2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone

C23H18F5N5O — CID 166810676

IUPAC[2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2nc#ccn2)c(C(=O)N2CCC(F)(F)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H18F5N5O/c1-14-3-5-16(20-29-8-2-9-30-20)17(11-14)21(34)33-10-7-22(24,25)18(33)13-32-19-6-4-15(12-31-19)23(26,27)28/h3-6,8,11-12,18H,7,10,13H2,1H3,(H,31,32)/t18-/m1/s1
InChIKeyMXTCTSZSZCSGIW-GOSISDBHSA-N
MW475.42 g/mol
LogP4.43
Rot. Bonds5

About [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone

[2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 166810676) has the molecular formula C23H18F5N5O and a molecular weight of 475.42 g/mol. Its IUPAC name is [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID166810676
Molecular FormulaC23H18F5N5O
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Name[2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2nc#ccn2)c(C(=O)N2CCC(F)(F)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H18F5N5O/c1-14-3-5-16(20-29-8-2-9-30-20)17(11-14)21(34)33-10-7-22(24,25)18(33)13-32-19-6-4-15(12-31-19)23(26,27)28/h3-6,8,11-12,18H,7,10,13H2,1H3,(H,31,32)/t18-/m1/s1
InChIKeyMXTCTSZSZCSGIW-GOSISDBHSA-N
XLogP4.43
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(5-methyl-2-pyrimidin-2-ylphenyl)-[8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methanone
CID 66848761
(5-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025218
[5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 162596218
(5-methyl-2-pyrimidin-5-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025216
[5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123861542
[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 71715787
[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123243665
[5-methyl-2-(6-methyl-2-pyridinyl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025985
(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
CID 145018830
4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
CID 78129020
[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118865482
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025841

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone (CID 166810676) is [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2nc#ccn2)c(C(=O)N2CCC(F)(F)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is MXTCTSZSZCSGIW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H18F5N5O/c1-14-3-5-16(20-29-8-2-9-30-20)17(11-14)21(34)33-10-7-22(24,25)18(33)13-32-19-6-4-15(12-31-19)23(26,27)28/h3-6,8,11-12,18H,7,10,13H2,1H3,(H,31,32)/t18-/m1/s1.
What are the key properties of [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone?
[2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 475.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166810676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).