methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C34H39ClFN5O4 — CID 163389381

IUPACmethyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C)c(C(=O)OC)c(C)n4)CC3(C)C)nc21
InChIInChI=1S/C34H39ClFN5O4/c1-20-15-28(37-21(2)29(20)32(43)45-8)39-13-14-40(33(3,4)18-39)31(42)27-12-10-23-24(22-9-11-25(35)26(36)16-22)17-41(30(23)38-27)34(5,6)19-44-7/h9-12,15-17H,13-14,18-19H2,1-8H3
InChIKeyIISNVEUEDWGRKN-UHFFFAOYSA-N
MW636.17 g/mol
LogP6.42
Rot. Bonds7

About methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 163389381) has the molecular formula C34H39ClFN5O4 and a molecular weight of 636.17 g/mol. Its IUPAC name is methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID163389381
Molecular FormulaC34H39ClFN5O4
Molecular Weight636.17 g/mol
Exact Mass635.27
IUPAC Namemethyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C)c(C(=O)OC)c(C)n4)CC3(C)C)nc21
InChIInChI=1S/C34H39ClFN5O4/c1-20-15-28(37-21(2)29(20)32(43)45-8)39-13-14-40(33(3,4)18-39)31(42)27-12-10-23-24(22-9-11-25(35)26(36)16-22)17-41(30(23)38-27)34(5,6)19-44-7/h9-12,15-17H,13-14,18-19H2,1-8H3
InChIKeyIISNVEUEDWGRKN-UHFFFAOYSA-N
XLogP6.42
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.17
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 163389381) is methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C)c(C(=O)OC)c(C)n4)CC3(C)C)nc21.
What is the InChIKey of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is IISNVEUEDWGRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClFN5O4/c1-20-15-28(37-21(2)29(20)32(43)45-8)39-13-14-40(33(3,4)18-39)31(42)27-12-10-23-24(22-9-11-25(35)26(36)16-22)17-41(30(23)38-27)34(5,6)19-44-7/h9-12,15-17H,13-14,18-19H2,1-8H3.
What are the key properties of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 636.17 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 163389381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).