N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide

C16H18F2N4O2 — CID 11631406

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2cc(OC(F)F)ccc12
InChIInChI=1S/C16H18F2N4O2/c17-16(18)24-10-1-2-11-12(7-10)20-21-14(11)15(23)19-13-8-22-5-3-9(13)4-6-22/h1-2,7,9,13,16H,3-6,8H2,(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyPWOHGIZAFBWMPR-ZDUSSCGKSA-N
MW336.34 g/mol
LogP1.99
Rot. Bonds4

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide (PubChem CID 11631406) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide
PubChem CID11631406
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2cc(OC(F)F)ccc12
InChIInChI=1S/C16H18F2N4O2/c17-16(18)24-10-1-2-11-12(7-10)20-21-14(11)15(23)19-13-8-22-5-3-9(13)4-6-22/h1-2,7,9,13,16H,3-6,8H2,(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyPWOHGIZAFBWMPR-ZDUSSCGKSA-N
XLogP1.99
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide (CID 11631406) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1n[nH]c2cc(OC(F)F)ccc12.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide?
The InChIKey is PWOHGIZAFBWMPR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c17-16(18)24-10-1-2-11-12(7-10)20-21-14(11)15(23)19-13-8-22-5-3-9(13)4-6-22/h1-2,7,9,13,16H,3-6,8H2,(H,19,23)(H,20,21)/t13-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide has a molecular weight of 336.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide is sourced from PubChem (CID 11631406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).