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

C24H31F3N6O2 — CID 156600416

IUPACN-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCC(n2cc(C3CC4C(CC3F)NNC4C(=O)Nc3ccc(OC(F)F)cc3)cn2)CC1
InChIInChI=1S/C24H31F3N6O2/c1-32-8-6-16(7-9-32)33-13-14(12-28-33)18-10-19-21(11-20(18)25)30-31-22(19)23(34)29-15-2-4-17(5-3-15)35-24(26)27/h2-5,12-13,16,18-22,24,30-31H,6-11H2,1H3,(H,29,34)
InChIKeyIDCSCVGUXRIDHZ-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.07
Rot. Bonds6

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

N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600416) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600416
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC NameN-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCC(n2cc(C3CC4C(CC3F)NNC4C(=O)Nc3ccc(OC(F)F)cc3)cn2)CC1
InChIInChI=1S/C24H31F3N6O2/c1-32-8-6-16(7-9-32)33-13-14(12-28-33)18-10-19-21(11-20(18)25)30-31-22(19)23(34)29-15-2-4-17(5-3-15)35-24(26)27/h2-5,12-13,16,18-22,24,30-31H,6-11H2,1H3,(H,29,34)
InChIKeyIDCSCVGUXRIDHZ-UHFFFAOYSA-N
XLogP3.07
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600416) is N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CN1CCC(n2cc(C3CC4C(CC3F)NNC4C(=O)Nc3ccc(OC(F)F)cc3)cn2)CC1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is IDCSCVGUXRIDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-32-8-6-16(7-9-32)33-13-14(12-28-33)18-10-19-21(11-20(18)25)30-31-22(19)23(34)29-15-2-4-17(5-3-15)35-24(26)27/h2-5,12-13,16,18-22,24,30-31H,6-11H2,1H3,(H,29,34).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).