(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

C14H14F5N7 — CID 166596292

IUPAC(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cnn([C@@](C)(C#N)C(F)F)c2C)ncc1C(F)(F)F
InChIInChI=1S/C14H14F5N7/c1-7-9(5-23-26(7)13(2,6-20)11(15)16)24-12-22-4-8(14(17,18)19)10(21-3)25-12/h4-5,11H,1-3H3,(H2,21,22,24,25)/t13-/m0/s1
InChIKeyGLXDTNKFLKRTEZ-ZDUSSCGKSA-N
MW375.31 g/mol
LogP3.29
Rot. Bonds5

About (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (PubChem CID 166596292) has the molecular formula C14H14F5N7 and a molecular weight of 375.31 g/mol. Its IUPAC name is (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
PubChem CID166596292
Molecular FormulaC14H14F5N7
Molecular Weight375.31 g/mol
Exact Mass375.12
IUPAC Name(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cnn([C@@](C)(C#N)C(F)F)c2C)ncc1C(F)(F)F
InChIInChI=1S/C14H14F5N7/c1-7-9(5-23-26(7)13(2,6-20)11(15)16)24-12-22-4-8(14(17,18)19)10(21-3)25-12/h4-5,11H,1-3H3,(H2,21,22,24,25)/t13-/m0/s1
InChIKeyGLXDTNKFLKRTEZ-ZDUSSCGKSA-N
XLogP3.29
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 140943482
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
2-N-[1-[(2R)-2-(difluoromethoxy)propyl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374813
2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile
CID 171597800
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
CID 174690384
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-N,2-dimethylpropanamide
CID 69082929
2-N-[1-[(2R)-1-methoxybut-3-en-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 126536023
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
2-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-1-ol
CID 69281620
2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174690375
4-N-methyl-2-N-(1-methyl-5-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093451

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The IUPAC name of (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (CID 166596292) is (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is CNc1nc(Nc2cnn([C@@](C)(C#N)C(F)F)c2C)ncc1C(F)(F)F.
What is the InChIKey of (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The InChIKey is GLXDTNKFLKRTEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14F5N7/c1-7-9(5-23-26(7)13(2,6-20)11(15)16)24-12-22-4-8(14(17,18)19)10(21-3)25-12/h4-5,11H,1-3H3,(H2,21,22,24,25)/t13-/m0/s1.
What are the key properties of (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile has a molecular weight of 375.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 166596292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).