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

C23H21ClFN5O3 — CID 71009392

IUPAC1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C23H21ClFN5O3/c24-15-6-3-4-12(20(15)25)10-27-23(33)18-9-13-8-17(13)30(18)19(31)11-29-16-7-2-1-5-14(16)21(28-29)22(26)32/h1-7,13,17-18H,8-11H2,(H2,26,32)(H,27,33)/t13-,17-,18+/m1/s1
InChIKeyGWRXOYRNXOSNDH-XWIAVFTESA-N
MW469.90 g/mol
LogP2.23
Rot. Bonds6

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

1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 71009392) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 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]indazole-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]indazole-3-carboxamide
PubChem CID71009392
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C23H21ClFN5O3/c24-15-6-3-4-12(20(15)25)10-27-23(33)18-9-13-8-17(13)30(18)19(31)11-29-16-7-2-1-5-14(16)21(28-29)22(26)32/h1-7,13,17-18H,8-11H2,(H2,26,32)(H,27,33)/t13-,17-,18+/m1/s1
InChIKeyGWRXOYRNXOSNDH-XWIAVFTESA-N
XLogP2.23
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-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]indazole-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]indazole-3-carboxamide (CID 71009392) is 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-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]indazole-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]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
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]indazole-3-carboxamide?
The InChIKey is GWRXOYRNXOSNDH-XWIAVFTESA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c24-15-6-3-4-12(20(15)25)10-27-23(33)18-9-13-8-17(13)30(18)19(31)11-29-16-7-2-1-5-14(16)21(28-29)22(26)32/h1-7,13,17-18H,8-11H2,(H2,26,32)(H,27,33)/t13-,17-,18+/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]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 469.90 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]indazole-3-carboxamide is sourced from PubChem (CID 71009392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).