5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C21H26F2N6O2 — CID 156600411

IUPAC5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)C1NNC2CCC(c3cnn(C4CNC4)c3)CC21
InChIInChI=1S/C21H26F2N6O2/c22-21(23)31-16-4-2-14(3-5-16)26-20(30)19-17-7-12(1-6-18(17)27-28-19)13-8-25-29(11-13)15-9-24-10-15/h2-5,8,11-12,15,17-19,21,24,27-28H,1,6-7,9-10H2,(H,26,30)
InChIKeyMDMWRKPFJQFJEY-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.00
Rot. Bonds6

About 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600411) has the molecular formula C21H26F2N6O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600411
Molecular FormulaC21H26F2N6O2
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)C1NNC2CCC(c3cnn(C4CNC4)c3)CC21
InChIInChI=1S/C21H26F2N6O2/c22-21(23)31-16-4-2-14(3-5-16)26-20(30)19-17-7-12(1-6-18(17)27-28-19)13-8-25-29(11-13)15-9-24-10-15/h2-5,8,11-12,15,17-19,21,24,27-28H,1,6-7,9-10H2,(H,26,30)
InChIKeyMDMWRKPFJQFJEY-UHFFFAOYSA-N
XLogP2.00
TPSA92.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600411) is 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(Nc1ccc(OC(F)F)cc1)C1NNC2CCC(c3cnn(C4CNC4)c3)CC21.
What is the InChIKey of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is MDMWRKPFJQFJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O2/c22-21(23)31-16-4-2-14(3-5-16)26-20(30)19-17-7-12(1-6-18(17)27-28-19)13-8-25-29(11-13)15-9-24-10-15/h2-5,8,11-12,15,17-19,21,24,27-28H,1,6-7,9-10H2,(H,26,30).
What are the key properties of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azetidin-3-yl)pyrazol-4-yl]-N-[4-(difluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).