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

C22H26ClFN6O3 — CID 130265932

IUPAC6-[(3-chloro-5-cyano-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(C#N)cc2Cl)cc1NC1CCCOC1
InChIInChI=1S/C22H26ClFN6O3/c1-22(2,32)18(24)11-28-21(31)15-10-26-19(7-17(15)29-14-4-3-5-33-12-14)30-20-16(23)6-13(8-25)9-27-20/h6-7,9-10,14,18,32H,3-5,11-12H2,1-2H3,(H,28,31)(H2,26,27,29,30)/t14?,18-/m1/s1
InChIKeyAZRTUEDELWZURA-XPKAQORNSA-N
MW476.94 g/mol
LogP3.17
Rot. Bonds8

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

6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide (PubChem CID 130265932) has the molecular formula C22H26ClFN6O3 and a molecular weight of 476.94 g/mol. Its IUPAC name is 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide
PubChem CID130265932
Molecular FormulaC22H26ClFN6O3
Molecular Weight476.94 g/mol
Exact Mass476.17
IUPAC Name6-[(3-chloro-5-cyano-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(C#N)cc2Cl)cc1NC1CCCOC1
InChIInChI=1S/C22H26ClFN6O3/c1-22(2,32)18(24)11-28-21(31)15-10-26-19(7-17(15)29-14-4-3-5-33-12-14)30-20-16(23)6-13(8-25)9-27-20/h6-7,9-10,14,18,32H,3-5,11-12H2,1-2H3,(H,28,31)(H2,26,27,29,30)/t14?,18-/m1/s1
InChIKeyAZRTUEDELWZURA-XPKAQORNSA-N
XLogP3.17
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide (CID 130265932) is 6-[(3-chloro-5-cyano-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-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[(3-chloro-5-cyano-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(C#N)cc2Cl)cc1NC1CCCOC1.
What is the InChIKey of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide?
The InChIKey is AZRTUEDELWZURA-XPKAQORNSA-N. The full InChI is InChI=1S/C22H26ClFN6O3/c1-22(2,32)18(24)11-28-21(31)15-10-26-19(7-17(15)29-14-4-3-5-33-12-14)30-20-16(23)6-13(8-25)9-27-20/h6-7,9-10,14,18,32H,3-5,11-12H2,1-2H3,(H,28,31)(H2,26,27,29,30)/t14?,18-/m1/s1.
What are the key properties of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide?
6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide has a molecular weight of 476.94 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-3-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 130265932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).