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

C14H14F5N7 — CID 140943482

IUPAC(2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cn([C@](C)(C#N)C(F)F)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H14F5N7/c1-7-9(5-26(25-7)13(2,6-20)11(15)16)23-12-22-4-8(14(17,18)19)10(21-3)24-12/h4-5,11H,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyBQLIDQCONNMBDN-CYBMUJFWSA-N
MW375.31 g/mol
LogP3.29
Rot. Bonds5

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

(2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (PubChem CID 140943482) has the molecular formula C14H14F5N7 and a molecular weight of 375.31 g/mol. Its IUPAC name is (2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
PubChem CID140943482
Molecular FormulaC14H14F5N7
Molecular Weight375.31 g/mol
Exact Mass375.12
IUPAC Name(2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cn([C@](C)(C#N)C(F)F)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H14F5N7/c1-7-9(5-26(25-7)13(2,6-20)11(15)16)23-12-22-4-8(14(17,18)19)10(21-3)24-12/h4-5,11H,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyBQLIDQCONNMBDN-CYBMUJFWSA-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

(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 166596292
(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile
CID 131994940
2-N-[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166595821
4-N-methyl-2-N-[3-methyl-1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281596
4-N-methyl-2-N-(3-methyl-1-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093697
4-N-methyl-2-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281709
4-N-methyl-2-N-[3-methyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69080530
2-N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134277983
2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 69094020
2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174322011
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-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281581

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The IUPAC name of (2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (CID 140943482) is (2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for (2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is CNc1nc(Nc2cn([C@](C)(C#N)C(F)F)nc2C)ncc1C(F)(F)F.
What is the InChIKey of (2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The InChIKey is BQLIDQCONNMBDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14F5N7/c1-7-9(5-26(25-7)13(2,6-20)11(15)16)23-12-22-4-8(14(17,18)19)10(21-3)24-12/h4-5,11H,1-3H3,(H2,21,22,23,24)/t13-/m1/s1.
What are the key properties of (2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
(2R)-3,3-difluoro-2-methyl-2-[3-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 (2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 140943482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).