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

C26H28N6O3 — CID 26137985

IUPACmethyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3cnn(C)c3C)cnc2n1Cc1ccccc1
InChIInChI=1S/C26H28N6O3/c1-16-19(13-29-31(16)2)12-27-20-11-21-22(30-25(33)18-9-10-18)23(26(34)35-3)32(24(21)28-14-20)15-17-7-5-4-6-8-17/h4-8,11,13-14,18,27H,9-10,12,15H2,1-3H3,(H,30,33)
InChIKeyCUFHXOZGPCHALN-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.87
Rot. Bonds8

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

methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26137985) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26137985
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Namemethyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3cnn(C)c3C)cnc2n1Cc1ccccc1
InChIInChI=1S/C26H28N6O3/c1-16-19(13-29-31(16)2)12-27-20-11-21-22(30-25(33)18-9-10-18)23(26(34)35-3)32(24(21)28-14-20)15-17-7-5-4-6-8-17/h4-8,11,13-14,18,27H,9-10,12,15H2,1-3H3,(H,30,33)
InChIKeyCUFHXOZGPCHALN-UHFFFAOYSA-N
XLogP3.87
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133723
methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26143465
methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26225166
methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159511
methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159423
methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159063
methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161202
methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26140427
methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26140426
methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26144285
methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223333
methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133169

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26137985) is methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3cnn(C)c3C)cnc2n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is CUFHXOZGPCHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-19(13-29-31(16)2)12-27-20-11-21-22(30-25(33)18-9-10-18)23(26(34)35-3)32(24(21)28-14-20)15-17-7-5-4-6-8-17/h4-8,11,13-14,18,27H,9-10,12,15H2,1-3H3,(H,30,33).
What are the key properties of methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26137985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).