6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile

C19H26N6O — CID 154767550

IUPAC6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile
SMILESCn1cnnc1[C@H]1C[C@H](CNc2nc(C(C)(C)C)ccc2C#N)[C@H](O)C1
InChIInChI=1S/C19H26N6O/c1-19(2,3)16-6-5-12(9-20)17(23-16)21-10-14-7-13(8-15(14)26)18-24-22-11-25(18)4/h5-6,11,13-15,26H,7-8,10H2,1-4H3,(H,21,23)/t13-,14+,15+/m0/s1
InChIKeyLUKLVKAMDLSHFK-RRFJBIMHSA-N
MW354.46 g/mol
LogP2.35
Rot. Bonds4

About 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile

6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile (PubChem CID 154767550) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile
PubChem CID154767550
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile
SMILESCn1cnnc1[C@H]1C[C@H](CNc2nc(C(C)(C)C)ccc2C#N)[C@H](O)C1
InChIInChI=1S/C19H26N6O/c1-19(2,3)16-6-5-12(9-20)17(23-16)21-10-14-7-13(8-15(14)26)18-24-22-11-25(18)4/h5-6,11,13-15,26H,7-8,10H2,1-4H3,(H,21,23)/t13-,14+,15+/m0/s1
InChIKeyLUKLVKAMDLSHFK-RRFJBIMHSA-N
XLogP2.35
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile (CID 154767550) is 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile is Cn1cnnc1[C@H]1C[C@H](CNc2nc(C(C)(C)C)ccc2C#N)[C@H](O)C1.
What is the InChIKey of 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile?
The InChIKey is LUKLVKAMDLSHFK-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H26N6O/c1-19(2,3)16-6-5-12(9-20)17(23-16)21-10-14-7-13(8-15(14)26)18-24-22-11-25(18)4/h5-6,11,13-15,26H,7-8,10H2,1-4H3,(H,21,23)/t13-,14+,15+/m0/s1.
What are the key properties of 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile?
6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile has a molecular weight of 354.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 154767550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).