1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide

C21H17F4N7O4 — CID 71009699

IUPAC1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2nnccc12
InChIInChI=1S/C21H17F4N7O4/c22-16-11(2-1-3-14(16)36-21(23,24)25)28-20(35)13-7-9-6-12(9)32(13)15(33)8-31-19-10(4-5-27-29-19)17(30-31)18(26)34/h1-5,9,12-13H,6-8H2,(H2,26,34)(H,28,35)/t9-,12-,13+/m1/s1
InChIKeyYZNZEQGPTHOKGC-WQAKAFBOSA-N
MW507.40 g/mol
LogP1.59
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide (PubChem CID 71009699) has the molecular formula C21H17F4N7O4 and a molecular weight of 507.40 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide
PubChem CID71009699
Molecular FormulaC21H17F4N7O4
Molecular Weight507.40 g/mol
Exact Mass507.13
IUPAC Name1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2nnccc12
InChIInChI=1S/C21H17F4N7O4/c22-16-11(2-1-3-14(16)36-21(23,24)25)28-20(35)13-7-9-6-12(9)32(13)15(33)8-31-19-10(4-5-27-29-19)17(30-31)18(26)34/h1-5,9,12-13H,6-8H2,(H2,26,34)(H,28,35)/t9-,12-,13+/m1/s1
InChIKeyYZNZEQGPTHOKGC-WQAKAFBOSA-N
XLogP1.59
TPSA145.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide (CID 71009699) is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2nnccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide?
The InChIKey is YZNZEQGPTHOKGC-WQAKAFBOSA-N. The full InChI is InChI=1S/C21H17F4N7O4/c22-16-11(2-1-3-14(16)36-21(23,24)25)28-20(35)13-7-9-6-12(9)32(13)15(33)8-31-19-10(4-5-27-29-19)17(30-31)18(26)34/h1-5,9,12-13H,6-8H2,(H2,26,34)(H,28,35)/t9-,12-,13+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide has a molecular weight of 507.40 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxamide is sourced from PubChem (CID 71009699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).