3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid

C29H23ClFN5O5 — CID 130178612

IUPAC3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid
SMILESNC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(-c4ccccc4Cl)c3F)C[C@H]3C[C@@H]32)c2ccc(C(=O)O)cc12
InChIInChI=1S/C29H23ClFN5O5/c30-19-6-2-1-4-16(19)17-5-3-7-20(25(17)31)33-28(39)23-12-15-11-22(15)36(23)24(37)13-35-21-9-8-14(29(40)41)10-18(21)26(34-35)27(32)38/h1-10,15,22-23H,11-13H2,(H2,32,38)(H,33,39)(H,40,41)/t15-,22+,23+/m1/s1
InChIKeyFOIIVEQCHUTGIR-QABPDZFRSA-N
MW575.98 g/mol
LogP3.92
Rot. Bonds7

About 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid

3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid (PubChem CID 130178612) has the molecular formula C29H23ClFN5O5 and a molecular weight of 575.98 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid
PubChem CID130178612
Molecular FormulaC29H23ClFN5O5
Molecular Weight575.98 g/mol
Exact Mass575.14
IUPAC Name3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid
SMILESNC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(-c4ccccc4Cl)c3F)C[C@H]3C[C@@H]32)c2ccc(C(=O)O)cc12
InChIInChI=1S/C29H23ClFN5O5/c30-19-6-2-1-4-16(19)17-5-3-7-20(25(17)31)33-28(39)23-12-15-11-22(15)36(23)24(37)13-35-21-9-8-14(29(40)41)10-18(21)26(34-35)27(32)38/h1-10,15,22-23H,11-13H2,(H2,32,38)(H,33,39)(H,40,41)/t15-,22+,23+/m1/s1
InChIKeyFOIIVEQCHUTGIR-QABPDZFRSA-N
XLogP3.92
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.98
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid (CID 130178612) is 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid is NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(-c4ccccc4Cl)c3F)C[C@H]3C[C@@H]32)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid?
The InChIKey is FOIIVEQCHUTGIR-QABPDZFRSA-N. The full InChI is InChI=1S/C29H23ClFN5O5/c30-19-6-2-1-4-16(19)17-5-3-7-20(25(17)31)33-28(39)23-12-15-11-22(15)36(23)24(37)13-35-21-9-8-14(29(40)41)10-18(21)26(34-35)27(32)38/h1-10,15,22-23H,11-13H2,(H2,32,38)(H,33,39)(H,40,41)/t15-,22+,23+/m1/s1.
What are the key properties of 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid?
3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid has a molecular weight of 575.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid is sourced from PubChem (CID 130178612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).