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

C20H22F2N6O3 — CID 90154696

IUPAC6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1NC1COC1
InChIInChI=1S/C20H22F2N6O3/c1-20(2,30)16(22)8-26-19(29)13-7-24-17(4-15(13)27-12-9-31-10-12)28-18-14(21)3-11(5-23)6-25-18/h3-4,6-7,12,16,30H,8-10H2,1-2H3,(H,26,29)(H2,24,25,27,28)/t16-/m1/s1
InChIKeyKTZAHKGLGYJDMW-MRXNPFEDSA-N
MW432.43 g/mol
LogP1.88
Rot. Bonds8

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

6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide (PubChem CID 90154696) has the molecular formula C20H22F2N6O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide
PubChem CID90154696
Molecular FormulaC20H22F2N6O3
Molecular Weight432.43 g/mol
Exact Mass432.17
IUPAC Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1NC1COC1
InChIInChI=1S/C20H22F2N6O3/c1-20(2,30)16(22)8-26-19(29)13-7-24-17(4-15(13)27-12-9-31-10-12)28-18-14(21)3-11(5-23)6-25-18/h3-4,6-7,12,16,30H,8-10H2,1-2H3,(H,26,29)(H2,24,25,27,28)/t16-/m1/s1
InChIKeyKTZAHKGLGYJDMW-MRXNPFEDSA-N
XLogP1.88
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide (CID 90154696) is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1NC1COC1.
What is the InChIKey of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide?
The InChIKey is KTZAHKGLGYJDMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22F2N6O3/c1-20(2,30)16(22)8-26-19(29)13-7-24-17(4-15(13)27-12-9-31-10-12)28-18-14(21)3-11(5-23)6-25-18/h3-4,6-7,12,16,30H,8-10H2,1-2H3,(H,26,29)(H2,24,25,27,28)/t16-/m1/s1.
What are the key properties of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide?
6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide has a molecular weight of 432.43 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90154696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).