1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide

C21H19ClFN5O3S — CID 118323698

IUPAC1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccsc12
InChIInChI=1S/C21H19ClFN5O3S/c22-12-3-1-2-10(17(12)23)8-25-21(31)15-7-11-6-14(11)28(15)16(29)9-27-13-4-5-32-19(13)18(26-27)20(24)30/h1-5,11,14-15H,6-9H2,(H2,24,30)(H,25,31)/t11-,14-,15+/m1/s1
InChIKeyUVEQCISZYZETQB-DFBGVHRSSA-N
MW475.93 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 118323698) has the molecular formula C21H19ClFN5O3S and a molecular weight of 475.93 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide
PubChem CID118323698
Molecular FormulaC21H19ClFN5O3S
Molecular Weight475.93 g/mol
Exact Mass475.09
IUPAC Name1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccsc12
InChIInChI=1S/C21H19ClFN5O3S/c22-12-3-1-2-10(17(12)23)8-25-21(31)15-7-11-6-14(11)28(15)16(29)9-27-13-4-5-32-19(13)18(26-27)20(24)30/h1-5,11,14-15H,6-9H2,(H2,24,30)(H,25,31)/t11-,14-,15+/m1/s1
InChIKeyUVEQCISZYZETQB-DFBGVHRSSA-N
XLogP2.30
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide (CID 118323698) is 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccsc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide?
The InChIKey is UVEQCISZYZETQB-DFBGVHRSSA-N. The full InChI is InChI=1S/C21H19ClFN5O3S/c22-12-3-1-2-10(17(12)23)8-25-21(31)15-7-11-6-14(11)28(15)16(29)9-27-13-4-5-32-19(13)18(26-27)20(24)30/h1-5,11,14-15H,6-9H2,(H2,24,30)(H,25,31)/t11-,14-,15+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 475.93 g/mol, XLogP of 2.30, 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-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 118323698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).