2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile

C17H16F3N7 — CID 171597800

IUPAC2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cccc3c2cnn3C(C)(C)C#N)ncc1C(F)(F)F
InChIInChI=1S/C17H16F3N7/c1-16(2,9-21)27-13-6-4-5-12(10(13)7-24-27)25-15-23-8-11(17(18,19)20)14(22-3)26-15/h4-8H,1-3H3,(H2,22,23,25,26)
InChIKeyMAOJAHGNWYLFSF-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.89
Rot. Bonds4

About 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile

2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile (PubChem CID 171597800) has the molecular formula C17H16F3N7 and a molecular weight of 375.36 g/mol. Its IUPAC name is 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile
PubChem CID171597800
Molecular FormulaC17H16F3N7
Molecular Weight375.36 g/mol
Exact Mass375.14
IUPAC Name2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cccc3c2cnn3C(C)(C)C#N)ncc1C(F)(F)F
InChIInChI=1S/C17H16F3N7/c1-16(2,9-21)27-13-6-4-5-12(10(13)7-24-27)25-15-23-8-11(17(18,19)20)14(22-3)26-15/h4-8H,1-3H3,(H2,22,23,25,26)
InChIKeyMAOJAHGNWYLFSF-UHFFFAOYSA-N
XLogP3.89
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597629
2-methyl-1-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propan-2-ol
CID 171597767
(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 166596292
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-morpholin-4-ylmethanone
CID 171597779
2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile
CID 171597792
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
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
4-N-cyclopropyl-2-N-(1-cyclopropylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597579
4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597590
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 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile (CID 171597800) is 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile is CNc1nc(Nc2cccc3c2cnn3C(C)(C)C#N)ncc1C(F)(F)F.
What is the InChIKey of 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile?
The InChIKey is MAOJAHGNWYLFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7/c1-16(2,9-21)27-13-6-4-5-12(10(13)7-24-27)25-15-23-8-11(17(18,19)20)14(22-3)26-15/h4-8H,1-3H3,(H2,22,23,25,26).
What are the key properties of 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile?
2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile has a molecular weight of 375.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile is sourced from PubChem (CID 171597800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).