6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide

C26H25F2N9O2 — CID 118206612

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CN(c2ncc(F)cn2)C1
InChIInChI=1S/C26H25F2N9O2/c1-26(2,39)21(28)12-32-24(38)19-11-30-22(37-4-3-16-5-15(7-29)8-31-23(16)37)6-20(19)35-18-13-36(14-18)25-33-9-17(27)10-34-25/h3-6,8-11,18,21,39H,12-14H2,1-2H3,(H,30,35)(H,32,38)/t21-/m1/s1
InChIKeyLTLBZIPENRWWHN-OAQYLSRUSA-N
MW533.54 g/mol
LogP2.36
Rot. Bonds8

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 118206612) has the molecular formula C26H25F2N9O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide
PubChem CID118206612
Molecular FormulaC26H25F2N9O2
Molecular Weight533.54 g/mol
Exact Mass533.21
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CN(c2ncc(F)cn2)C1
InChIInChI=1S/C26H25F2N9O2/c1-26(2,39)21(28)12-32-24(38)19-11-30-22(37-4-3-16-5-15(7-29)8-31-23(16)37)6-20(19)35-18-13-36(14-18)25-33-9-17(27)10-34-25/h3-6,8-11,18,21,39H,12-14H2,1-2H3,(H,30,35)(H,32,38)/t21-/m1/s1
InChIKeyLTLBZIPENRWWHN-OAQYLSRUSA-N
XLogP2.36
TPSA144.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide (CID 118206612) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CN(c2ncc(F)cn2)C1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is LTLBZIPENRWWHN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25F2N9O2/c1-26(2,39)21(28)12-32-24(38)19-11-30-22(37-4-3-16-5-15(7-29)8-31-23(16)37)6-20(19)35-18-13-36(14-18)25-33-9-17(27)10-34-25/h3-6,8-11,18,21,39H,12-14H2,1-2H3,(H,30,35)(H,32,38)/t21-/m1/s1.
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 533.54 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 118206612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).