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

C27H20F2N6O2 — CID 118383859

IUPACN-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide
SMILESO=C(Nc1ccnc(N2CC(F)(F)C2)c1)n1ncc2cc(-c3cncc(Oc4ccccc4)c3)ccc21
InChIInChI=1S/C27H20F2N6O2/c28-27(29)16-34(17-27)25-12-21(8-9-31-25)33-26(36)35-24-7-6-18(10-20(24)14-32-35)19-11-23(15-30-13-19)37-22-4-2-1-3-5-22/h1-15H,16-17H2,(H,31,33,36)
InChIKeyKLXHJHFDKCTNEP-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.82
Rot. Bonds5

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

N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide (PubChem CID 118383859) 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)indazole-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide
PubChem CID118383859
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)indazole-1-carboxamide
SMILESO=C(Nc1ccnc(N2CC(F)(F)C2)c1)n1ncc2cc(-c3cncc(Oc4ccccc4)c3)ccc21
InChIInChI=1S/C27H20F2N6O2/c28-27(29)16-34(17-27)25-12-21(8-9-31-25)33-26(36)35-24-7-6-18(10-20(24)14-32-35)19-11-23(15-30-13-19)37-22-4-2-1-3-5-22/h1-15H,16-17H2,(H,31,33,36)
InChIKeyKLXHJHFDKCTNEP-UHFFFAOYSA-N
XLogP5.82
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)indazole-1-carboxamide?
The IUPAC name of N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide (CID 118383859) is N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide is O=C(Nc1ccnc(N2CC(F)(F)C2)c1)n1ncc2cc(-c3cncc(Oc4ccccc4)c3)ccc21.
What is the InChIKey of N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide?
The InChIKey is KLXHJHFDKCTNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O2/c28-27(29)16-34(17-27)25-12-21(8-9-31-25)33-26(36)35-24-7-6-18(10-20(24)14-32-35)19-11-23(15-30-13-19)37-22-4-2-1-3-5-22/h1-15H,16-17H2,(H,31,33,36).
What are the key properties of N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide?
N-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-5-(5-phenoxy-3-pyridinyl)indazole-1-carboxamide has a molecular weight of 498.49 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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)indazole-1-carboxamide is sourced from PubChem (CID 118383859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).