methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C28H29N5O4 — CID 26143465

IUPACmethyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3cccc(O)c3)cnc2n1CCc1ccccn1
InChIInChI=1S/C28H29N5O4/c1-37-28(36)25-24(32-27(35)19-7-5-8-19)23-15-21(30-16-18-6-4-10-22(34)14-18)17-31-26(23)33(25)13-11-20-9-2-3-12-29-20/h2-4,6,9-10,12,14-15,17,19,30,34H,5,7-8,11,13,16H2,1H3,(H,32,35)
InChIKeyKZYXQMNFPNJUQQ-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.52
Rot. Bonds9

About methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26143465) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26143465
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Namemethyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3cccc(O)c3)cnc2n1CCc1ccccn1
InChIInChI=1S/C28H29N5O4/c1-37-28(36)25-24(32-27(35)19-7-5-8-19)23-15-21(30-16-18-6-4-10-22(34)14-18)17-31-26(23)33(25)13-11-20-9-2-3-12-29-20/h2-4,6,9-10,12,14-15,17,19,30,34H,5,7-8,11,13,16H2,1H3,(H,32,35)
InChIKeyKZYXQMNFPNJUQQ-UHFFFAOYSA-N
XLogP4.52
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159423
methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163289
methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26225166
methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223207
methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161282
methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137985
methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26136995
methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26141145
methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26227209
methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133315
methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163664
methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26226746

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26143465) is methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3cccc(O)c3)cnc2n1CCc1ccccn1.
What is the InChIKey of methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is KZYXQMNFPNJUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-37-28(36)25-24(32-27(35)19-7-5-8-19)23-15-21(30-16-18-6-4-10-22(34)14-18)17-31-26(23)33(25)13-11-20-9-2-3-12-29-20/h2-4,6,9-10,12,14-15,17,19,30,34H,5,7-8,11,13,16H2,1H3,(H,32,35).
What are the key properties of methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26143465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).