2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C24H28F5N5O — CID 126500532

IUPAC2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)c1cc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F5N5O/c1-22(2)11-18(4-5-19(22)35)33-20-15(12-30)13-32-21(34-20)31-7-6-14-8-16(23(3,25)26)10-17(9-14)24(27,28)29/h8-10,13,18-19,35H,4-7,11H2,1-3H3,(H2,31,32,33,34)/t18-,19+/m1/s1
InChIKeyBJHOORBASCSXQE-MOPGFXCFSA-N
MW497.51 g/mol
LogP5.48
Rot. Bonds7

About 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 126500532) has the molecular formula C24H28F5N5O and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID126500532
Molecular FormulaC24H28F5N5O
Molecular Weight497.51 g/mol
Exact Mass497.22
IUPAC Name2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)c1cc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F5N5O/c1-22(2)11-18(4-5-19(22)35)33-20-15(12-30)13-32-21(34-20)31-7-6-14-8-16(23(3,25)26)10-17(9-14)24(27,28)29/h8-10,13,18-19,35H,4-7,11H2,1-3H3,(H2,31,32,33,34)/t18-,19+/m1/s1
InChIKeyBJHOORBASCSXQE-MOPGFXCFSA-N
XLogP5.48
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 126500532) is 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is CC(F)(F)c1cc(CCNc2ncc(C#N)c(N[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BJHOORBASCSXQE-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H28F5N5O/c1-22(2)11-18(4-5-19(22)35)33-20-15(12-30)13-32-21(34-20)31-7-6-14-8-16(23(3,25)26)10-17(9-14)24(27,28)29/h8-10,13,18-19,35H,4-7,11H2,1-3H3,(H2,31,32,33,34)/t18-,19+/m1/s1.
What are the key properties of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 497.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 126500532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).