methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C27H32N6O3 — CID 26142125

IUPACmethyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1nc(C)c(CNc2cnc3c(c2)c(NC(=O)CCc2ccccc2)c(C(=O)OC)n3C)c1C
InChIInChI=1S/C27H32N6O3/c1-6-33-18(3)22(17(2)31-33)16-28-20-14-21-24(25(27(35)36-5)32(4)26(21)29-15-20)30-23(34)13-12-19-10-8-7-9-11-19/h7-11,14-15,28H,6,12-13,16H2,1-5H3,(H,30,34)
InChIKeyITAWNHMYAGTJCR-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.38
Rot. Bonds9

About methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26142125) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26142125
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Namemethyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1nc(C)c(CNc2cnc3c(c2)c(NC(=O)CCc2ccccc2)c(C(=O)OC)n3C)c1C
InChIInChI=1S/C27H32N6O3/c1-6-33-18(3)22(17(2)31-33)16-28-20-14-21-24(25(27(35)36-5)32(4)26(21)29-15-20)30-23(34)13-12-19-10-8-7-9-11-19/h7-11,14-15,28H,6,12-13,16H2,1-5H3,(H,30,34)
InChIKeyITAWNHMYAGTJCR-UHFFFAOYSA-N
XLogP4.38
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 29150394
methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26145173
methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135170
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159891
methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133089
methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26232023
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160946
methyl 3-[(2-methoxyacetyl)amino]-5-[(5-methylfuran-2-yl)methylamino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26230085
methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 26225273
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26138859
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26146932
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161259

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26142125) is methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is CCn1nc(C)c(CNc2cnc3c(c2)c(NC(=O)CCc2ccccc2)c(C(=O)OC)n3C)c1C.
What is the InChIKey of methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ITAWNHMYAGTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-6-33-18(3)22(17(2)31-33)16-28-20-14-21-24(25(27(35)36-5)32(4)26(21)29-15-20)30-23(34)13-12-19-10-8-7-9-11-19/h7-11,14-15,28H,6,12-13,16H2,1-5H3,(H,30,34).
What are the key properties of methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26142125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).