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

C21H25F4N5O3 — CID 90154986

IUPAC6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(F)cc2F)cc1NC1CCOCC1F
InChIInChI=1S/C21H25F4N5O3/c1-21(2,32)17(25)9-28-20(31)12-8-26-18(30-19-13(23)5-11(22)7-27-19)6-16(12)29-15-3-4-33-10-14(15)24/h5-8,14-15,17,32H,3-4,9-10H2,1-2H3,(H,28,31)(H2,26,27,29,30)/t14?,15?,17-/m1/s1
InChIKeyCERARVDHPXHMIL-VMBOVVBDSA-N
MW471.46 g/mol
LogP2.88
Rot. Bonds8

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

6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide (PubChem CID 90154986) has the molecular formula C21H25F4N5O3 and a molecular weight of 471.46 g/mol. Its IUPAC name is 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide
PubChem CID90154986
Molecular FormulaC21H25F4N5O3
Molecular Weight471.46 g/mol
Exact Mass471.19
IUPAC Name6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(F)cc2F)cc1NC1CCOCC1F
InChIInChI=1S/C21H25F4N5O3/c1-21(2,32)17(25)9-28-20(31)12-8-26-18(30-19-13(23)5-11(22)7-27-19)6-16(12)29-15-3-4-33-10-14(15)24/h5-8,14-15,17,32H,3-4,9-10H2,1-2H3,(H,28,31)(H2,26,27,29,30)/t14?,15?,17-/m1/s1
InChIKeyCERARVDHPXHMIL-VMBOVVBDSA-N
XLogP2.88
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.88
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-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide (CID 90154986) is 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]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-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(F)cc2F)cc1NC1CCOCC1F.
What is the InChIKey of 6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide?
The InChIKey is CERARVDHPXHMIL-VMBOVVBDSA-N. The full InChI is InChI=1S/C21H25F4N5O3/c1-21(2,32)17(25)9-28-20(31)12-8-26-18(30-19-13(23)5-11(22)7-27-19)6-16(12)29-15-3-4-33-10-14(15)24/h5-8,14-15,17,32H,3-4,9-10H2,1-2H3,(H,28,31)(H2,26,27,29,30)/t14?,15?,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-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide?
6-[(3,5-difluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 2.88, 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-[(3-fluorooxan-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 90154986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).