6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide

C21H26F3N5O3 — CID 90154389

IUPAC6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(F)cc2F)cc1NC1CCCOC1
InChIInChI=1S/C21H26F3N5O3/c1-21(2,31)17(24)10-27-20(30)14-9-25-18(29-19-15(23)6-12(22)8-26-19)7-16(14)28-13-4-3-5-32-11-13/h6-9,13,17,31H,3-5,10-11H2,1-2H3,(H,27,30)(H2,25,26,28,29)/t13?,17-/m1/s1
InChIKeyKTCSFRYILXPJCH-LRHAYUFXSA-N
MW453.47 g/mol
LogP2.93
Rot. Bonds8

About 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide

6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide (PubChem CID 90154389) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide
PubChem CID90154389
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(F)cc2F)cc1NC1CCCOC1
InChIInChI=1S/C21H26F3N5O3/c1-21(2,31)17(24)10-27-20(30)14-9-25-18(29-19-15(23)6-12(22)8-26-19)7-16(14)28-13-4-3-5-32-11-13/h6-9,13,17,31H,3-5,10-11H2,1-2H3,(H,27,30)(H2,25,26,28,29)/t13?,17-/m1/s1
InChIKeyKTCSFRYILXPJCH-LRHAYUFXSA-N
XLogP2.93
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide (CID 90154389) is 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(F)cc2F)cc1NC1CCCOC1.
What is the InChIKey of 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide?
The InChIKey is KTCSFRYILXPJCH-LRHAYUFXSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-21(2,31)17(24)10-27-20(30)14-9-25-18(29-19-15(23)6-12(22)8-26-19)7-16(14)28-13-4-3-5-32-11-13/h6-9,13,17,31H,3-5,10-11H2,1-2H3,(H,27,30)(H2,25,26,28,29)/t13?,17-/m1/s1.
What are the key properties of 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide?
6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90154389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).