2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile

C19H22F2N4O — CID 118429721

IUPAC2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile
SMILESCC(C)C[C@](C)(N)COc1ncc(-c2ccnc(C(F)F)c2)cc1C#N
InChIInChI=1S/C19H22F2N4O/c1-12(2)8-19(3,23)11-26-18-14(9-22)6-15(10-25-18)13-4-5-24-16(7-13)17(20)21/h4-7,10,12,17H,8,11,23H2,1-3H3/t19-/m0/s1
InChIKeyPOSUBHCVLIQGIR-IBGZPJMESA-N
MW360.41 g/mol
LogP4.10
Rot. Bonds7

About 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile (PubChem CID 118429721) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile
PubChem CID118429721
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile
SMILESCC(C)C[C@](C)(N)COc1ncc(-c2ccnc(C(F)F)c2)cc1C#N
InChIInChI=1S/C19H22F2N4O/c1-12(2)8-19(3,23)11-26-18-14(9-22)6-15(10-25-18)13-4-5-24-16(7-13)17(20)21/h4-7,10,12,17H,8,11,23H2,1-3H3/t19-/m0/s1
InChIKeyPOSUBHCVLIQGIR-IBGZPJMESA-N
XLogP4.10
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pilavapadin
CID 118419773
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 36
CID 118420147
US10155760, Example 37
CID 118420200
US10155760, Example 43
CID 118420203
US10155760, Example 15
CID 118420229
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
US10155760, Example 50
CID 118429668
US10155760, Example 44
CID 118429748

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile (CID 118429721) is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile is CC(C)C[C@](C)(N)COc1ncc(-c2ccnc(C(F)F)c2)cc1C#N.
What is the InChIKey of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile?
The InChIKey is POSUBHCVLIQGIR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22F2N4O/c1-12(2)8-19(3,23)11-26-18-14(9-22)6-15(10-25-18)13-4-5-24-16(7-13)17(20)21/h4-7,10,12,17H,8,11,23H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile?
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 360.41 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118429721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).