6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C31H35ClFN5O3 — CID 174304469

IUPAC6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCOC1CC2(C1)CN(C1=CCC=C(Cl)C(F)=C1)c1ccc(N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3C)nc12
InChIInChI=1S/C31H35ClFN5O3/c1-18-12-27(34-20(3)28(18)30(39)40)36-10-11-37(19(2)16-36)26-9-8-25-29(35-26)31(14-22(15-31)41-4)17-38(25)21-6-5-7-23(32)24(33)13-21/h6-9,12-13,19,22H,5,10-11,14-17H2,1-4H3,(H,39,40)
InChIKeyNKUAKZKYESUYIS-UHFFFAOYSA-N
MW580.10 g/mol
LogP5.64
Rot. Bonds5

About 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 174304469) has the molecular formula C31H35ClFN5O3 and a molecular weight of 580.10 g/mol. Its IUPAC name is 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID174304469
Molecular FormulaC31H35ClFN5O3
Molecular Weight580.10 g/mol
Exact Mass579.24
IUPAC Name6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCOC1CC2(C1)CN(C1=CCC=C(Cl)C(F)=C1)c1ccc(N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3C)nc12
InChIInChI=1S/C31H35ClFN5O3/c1-18-12-27(34-20(3)28(18)30(39)40)36-10-11-37(19(2)16-36)26-9-8-25-29(35-26)31(14-22(15-31)41-4)17-38(25)21-6-5-7-23(32)24(33)13-21/h6-9,12-13,19,22H,5,10-11,14-17H2,1-4H3,(H,39,40)
InChIKeyNKUAKZKYESUYIS-UHFFFAOYSA-N
XLogP5.64
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 174304469) is 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is COC1CC2(C1)CN(C1=CCC=C(Cl)C(F)=C1)c1ccc(N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3C)nc12.
What is the InChIKey of 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is NKUAKZKYESUYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O3/c1-18-12-27(34-20(3)28(18)30(39)40)36-10-11-37(19(2)16-36)26-9-8-25-29(35-26)31(14-22(15-31)41-4)17-38(25)21-6-5-7-23(32)24(33)13-21/h6-9,12-13,19,22H,5,10-11,14-17H2,1-4H3,(H,39,40).
What are the key properties of 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 580.10 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(5-chloro-6-fluorocyclohepta-1,4,6-trien-1-yl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-yl]-3-methylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 174304469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).