4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

C21H24F3N5O — CID 164611084

IUPAC4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESCC1(C)C[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@H]1O
InChIInChI=1S/C21H24F3N5O/c1-20(2)8-15(3-4-18(20)30)29-17-7-19(27-11-13(17)9-25)28-12-14-10-26-6-5-16(14)21(22,23)24/h5-7,10-11,15,18,30H,3-4,8,12H2,1-2H3,(H2,27,28,29)/t15-,18+/m0/s1
InChIKeyVDRCTDRTPPONJY-MAUKXSAKSA-N
MW419.45 g/mol
LogP4.33
Rot. Bonds5

About 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (PubChem CID 164611084) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
PubChem CID164611084
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESCC1(C)C[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@H]1O
InChIInChI=1S/C21H24F3N5O/c1-20(2)8-15(3-4-18(20)30)29-17-7-19(27-11-13(17)9-25)28-12-14-10-26-6-5-16(14)21(22,23)24/h5-7,10-11,15,18,30H,3-4,8,12H2,1-2H3,(H2,27,28,29)/t15-,18+/m0/s1
InChIKeyVDRCTDRTPPONJY-MAUKXSAKSA-N
XLogP4.33
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (CID 164611084) is 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is CC1(C)C[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@H]1O.
What is the InChIKey of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The InChIKey is VDRCTDRTPPONJY-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-20(2)8-15(3-4-18(20)30)29-17-7-19(27-11-13(17)9-25)28-12-14-10-26-6-5-16(14)21(22,23)24/h5-7,10-11,15,18,30H,3-4,8,12H2,1-2H3,(H2,27,28,29)/t15-,18+/m0/s1.
What are the key properties of 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile has a molecular weight of 419.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 164611084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).