6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

C35H41ClN6O5 — CID 156501381

IUPAC6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCOCCN(C)C(=O)c1ccc(-c2nn(C3CC4(C3)CN(C(=O)O)C4)c(C)c2-c2c(Cl)c(C)cc3c2cnn3C2CCCCO2)cc1
InChIInChI=1S/C35H41ClN6O5/c1-21-15-27-26(18-37-42(27)28-7-5-6-13-47-28)30(31(21)36)29-22(2)41(25-16-35(17-25)19-40(20-35)34(44)45)38-32(29)23-8-10-24(11-9-23)33(43)39(3)12-14-46-4/h8-11,15,18,25,28H,5-7,12-14,16-17,19-20H2,1-4H3,(H,44,45)
InChIKeyRGCBDTAQWBUFOO-UHFFFAOYSA-N
MW661.20 g/mol
LogP6.57
Rot. Bonds8

About 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 156501381) has the molecular formula C35H41ClN6O5 and a molecular weight of 661.20 g/mol. Its IUPAC name is 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID156501381
Molecular FormulaC35H41ClN6O5
Molecular Weight661.20 g/mol
Exact Mass660.28
IUPAC Name6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCOCCN(C)C(=O)c1ccc(-c2nn(C3CC4(C3)CN(C(=O)O)C4)c(C)c2-c2c(Cl)c(C)cc3c2cnn3C2CCCCO2)cc1
InChIInChI=1S/C35H41ClN6O5/c1-21-15-27-26(18-37-42(27)28-7-5-6-13-47-28)30(31(21)36)29-22(2)41(25-16-35(17-25)19-40(20-35)34(44)45)38-32(29)23-8-10-24(11-9-23)33(43)39(3)12-14-46-4/h8-11,15,18,25,28H,5-7,12-14,16-17,19-20H2,1-4H3,(H,44,45)
InChIKeyRGCBDTAQWBUFOO-UHFFFAOYSA-N
XLogP6.57
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 156501381) is 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is COCCN(C)C(=O)c1ccc(-c2nn(C3CC4(C3)CN(C(=O)O)C4)c(C)c2-c2c(Cl)c(C)cc3c2cnn3C2CCCCO2)cc1.
What is the InChIKey of 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is RGCBDTAQWBUFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN6O5/c1-21-15-27-26(18-37-42(27)28-7-5-6-13-47-28)30(31(21)36)29-22(2)41(25-16-35(17-25)19-40(20-35)34(44)45)38-32(29)23-8-10-24(11-9-23)33(43)39(3)12-14-46-4/h8-11,15,18,25,28H,5-7,12-14,16-17,19-20H2,1-4H3,(H,44,45).
What are the key properties of 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 661.20 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 156501381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).