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

C25H22F4N6O4 — CID 71009393

IUPAC5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2cnc(C3CC3)cc12
InChIInChI=1S/C25H22F4N6O4/c26-21-14(2-1-3-19(21)39-25(27,28)29)32-24(38)17-7-12-6-16(12)35(17)20(36)10-34-18-9-31-15(11-4-5-11)8-13(18)22(33-34)23(30)37/h1-3,8-9,11-12,16-17H,4-7,10H2,(H2,30,37)(H,32,38)/t12-,16-,17+/m1/s1
InChIKeyLQLSYNSMOXQECR-JLZZUVOBSA-N
MW546.48 g/mol
LogP3.07
Rot. Bonds7

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

5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 71009393) has the molecular formula C25H22F4N6O4 and a molecular weight of 546.48 g/mol. Its IUPAC name is 5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID71009393
Molecular FormulaC25H22F4N6O4
Molecular Weight546.48 g/mol
Exact Mass546.16
IUPAC Name5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2cnc(C3CC3)cc12
InChIInChI=1S/C25H22F4N6O4/c26-21-14(2-1-3-19(21)39-25(27,28)29)32-24(38)17-7-12-6-16(12)35(17)20(36)10-34-18-9-31-15(11-4-5-11)8-13(18)22(33-34)23(30)37/h1-3,8-9,11-12,16-17H,4-7,10H2,(H2,30,37)(H,32,38)/t12-,16-,17+/m1/s1
InChIKeyLQLSYNSMOXQECR-JLZZUVOBSA-N
XLogP3.07
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide?
The IUPAC name of 5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide (CID 71009393) is 5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-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)c2cnc(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide?
The InChIKey is LQLSYNSMOXQECR-JLZZUVOBSA-N. The full InChI is InChI=1S/C25H22F4N6O4/c26-21-14(2-1-3-19(21)39-25(27,28)29)32-24(38)17-7-12-6-16(12)35(17)20(36)10-34-18-9-31-15(11-4-5-11)8-13(18)22(33-34)23(30)37/h1-3,8-9,11-12,16-17H,4-7,10H2,(H2,30,37)(H,32,38)/t12-,16-,17+/m1/s1.
What are the key properties of 5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide?
5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 71009393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).