(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H31ClFN5O3 — CID 118796758

IUPAC(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CCN(C)C)c2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C28H31ClFN5O3/c1-16(36)27-19-7-4-5-10-22(19)34(32-27)15-25(37)35-23-13-17(23)14-24(35)28(38)31-21(11-12-33(2)3)18-8-6-9-20(29)26(18)30/h4-10,17,21,23-24H,11-15H2,1-3H3,(H,31,38)/t17-,21-,23-,24+/m1/s1
InChIKeyCQCAXTIFMFGTNO-CTMCQALVSA-N
MW540.04 g/mol
LogP3.83
Rot. Bonds9

About (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118796758) has the molecular formula C28H31ClFN5O3 and a molecular weight of 540.04 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118796758
Molecular FormulaC28H31ClFN5O3
Molecular Weight540.04 g/mol
Exact Mass539.21
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CCN(C)C)c2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C28H31ClFN5O3/c1-16(36)27-19-7-4-5-10-22(19)34(32-27)15-25(37)35-23-13-17(23)14-24(35)28(38)31-21(11-12-33(2)3)18-8-6-9-20(29)26(18)30/h4-10,17,21,23-24H,11-15H2,1-3H3,(H,31,38)/t17-,21-,23-,24+/m1/s1
InChIKeyCQCAXTIFMFGTNO-CTMCQALVSA-N
XLogP3.83
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118796758) is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CCN(C)C)c2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CQCAXTIFMFGTNO-CTMCQALVSA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-16(36)27-19-7-4-5-10-22(19)34(32-27)15-25(37)35-23-13-17(23)14-24(35)28(38)31-21(11-12-33(2)3)18-8-6-9-20(29)26(18)30/h4-10,17,21,23-24H,11-15H2,1-3H3,(H,31,38)/t17-,21-,23-,24+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 540.04 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118796758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).