N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide

C27H20F2N6O2 — CID 118381845

IUPACN-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccnc(N2CC(F)(F)C2)c1)c1n[nH]c2ccc(-c3cncc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C27H20F2N6O2/c28-27(29)15-35(16-27)24-12-19(8-9-31-24)32-26(36)25-22-11-17(6-7-23(22)33-34-25)18-10-21(14-30-13-18)37-20-4-2-1-3-5-20/h1-14H,15-16H2,(H,33,34)(H,31,32,36)
InChIKeyPKHWHIXSTZJWOH-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.52
Rot. Bonds6

About N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide

N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 118381845) has the molecular formula C27H20F2N6O2 and a molecular weight of 498.49 g/mol. Its IUPAC name is N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide
PubChem CID118381845
Molecular FormulaC27H20F2N6O2
Molecular Weight498.49 g/mol
Exact Mass498.16
IUPAC NameN-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccnc(N2CC(F)(F)C2)c1)c1n[nH]c2ccc(-c3cncc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C27H20F2N6O2/c28-27(29)15-35(16-27)24-12-19(8-9-31-24)32-26(36)25-22-11-17(6-7-23(22)33-34-25)18-10-21(14-30-13-18)37-20-4-2-1-3-5-20/h1-14H,15-16H2,(H,33,34)(H,31,32,36)
InChIKeyPKHWHIXSTZJWOH-UHFFFAOYSA-N
XLogP5.52
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide (CID 118381845) is N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide is O=C(Nc1ccnc(N2CC(F)(F)C2)c1)c1n[nH]c2ccc(-c3cncc(Oc4ccccc4)c3)cc12.
What is the InChIKey of N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide?
The InChIKey is PKHWHIXSTZJWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O2/c28-27(29)15-35(16-27)24-12-19(8-9-31-24)32-26(36)25-22-11-17(6-7-23(22)33-34-25)18-10-21(14-30-13-18)37-20-4-2-1-3-5-20/h1-14H,15-16H2,(H,33,34)(H,31,32,36).
What are the key properties of N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide?
N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 498.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).