1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide

C24H21ClF4N6O3 — CID 71009363

IUPAC1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cc(C(F)(F)F)ncc21)c1cccc(Cl)c1F
InChIInChI=1S/C24H21ClF4N6O3/c1-10(12-3-2-4-14(25)20(12)26)32-23(38)16-6-11-5-15(11)35(16)19(36)9-34-17-8-31-18(24(27,28)29)7-13(17)21(33-34)22(30)37/h2-4,7-8,10-11,15-16H,5-6,9H2,1H3,(H2,30,37)(H,32,38)/t10-,11-,15-,16+/m1/s1
InChIKeyAHLQFKOPOLWETJ-WVATUKLVSA-N
MW552.92 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 71009363) has the molecular formula C24H21ClF4N6O3 and a molecular weight of 552.92 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID71009363
Molecular FormulaC24H21ClF4N6O3
Molecular Weight552.92 g/mol
Exact Mass552.13
IUPAC Name1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cc(C(F)(F)F)ncc21)c1cccc(Cl)c1F
InChIInChI=1S/C24H21ClF4N6O3/c1-10(12-3-2-4-14(25)20(12)26)32-23(38)16-6-11-5-15(11)35(16)19(36)9-34-17-8-31-18(24(27,28)29)7-13(17)21(33-34)22(30)37/h2-4,7-8,10-11,15-16H,5-6,9H2,1H3,(H2,30,37)(H,32,38)/t10-,11-,15-,16+/m1/s1
InChIKeyAHLQFKOPOLWETJ-WVATUKLVSA-N
XLogP3.21
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.92
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide (CID 71009363) is 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide is C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cc(C(F)(F)F)ncc21)c1cccc(Cl)c1F.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The InChIKey is AHLQFKOPOLWETJ-WVATUKLVSA-N. The full InChI is InChI=1S/C24H21ClF4N6O3/c1-10(12-3-2-4-14(25)20(12)26)32-23(38)16-6-11-5-15(11)35(16)19(36)9-34-17-8-31-18(24(27,28)29)7-13(17)21(33-34)22(30)37/h2-4,7-8,10-11,15-16H,5-6,9H2,1H3,(H2,30,37)(H,32,38)/t10-,11-,15-,16+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 552.92 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 71009363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).