propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C56H59N11O6 — CID 156833789

IUPACpropan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3cn(C)cn3)n(Cc3ccc(-c4c(-c5cnn(CCN6CCC6)c5)[nH]c5ncc(C(=O)OC(C)C)c(C)c45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
InChIInChI=1S/C56H59N11O6/c1-11-45(68)61-42-22-37(15-14-33(42)7)50-48-35(9)41(56(71)73-32(5)6)26-58-54(48)67(52(50)44-29-64(10)30-59-44)28-38-17-16-36(23-43(38)62-46(69)12-2)49-47-34(8)40(55(70)72-31(3)4)25-57-53(47)63-51(49)39-24-60-66(27-39)21-20-65-18-13-19-65/h11-12,14-17,22-27,29-32H,1-2,13,18-21,28H2,3-10H3,(H,57,63)(H,61,68)(H,62,69)
InChIKeyLYHLZSKPWAKGIR-UHFFFAOYSA-N
MW982.16 g/mol
LogP9.57
Rot. Bonds17

About propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 156833789) has the molecular formula C56H59N11O6 and a molecular weight of 982.16 g/mol. Its IUPAC name is propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID156833789
Molecular FormulaC56H59N11O6
Molecular Weight982.16 g/mol
Exact Mass981.46
IUPAC Namepropan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3cn(C)cn3)n(Cc3ccc(-c4c(-c5cnn(CCN6CCC6)c5)[nH]c5ncc(C(=O)OC(C)C)c(C)c45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
InChIInChI=1S/C56H59N11O6/c1-11-45(68)61-42-22-37(15-14-33(42)7)50-48-35(9)41(56(71)73-32(5)6)26-58-54(48)67(52(50)44-29-64(10)30-59-44)28-38-17-16-36(23-43(38)62-46(69)12-2)49-47-34(8)40(55(70)72-31(3)4)25-57-53(47)63-51(49)39-24-60-66(27-39)21-20-65-18-13-19-65/h11-12,14-17,22-27,29-32H,1-2,13,18-21,28H2,3-10H3,(H,57,63)(H,61,68)(H,62,69)
InChIKeyLYHLZSKPWAKGIR-UHFFFAOYSA-N
XLogP9.57
TPSA196.18 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.16
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710525
ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710527
propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401401
3-Imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23646550
ethyl 2-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710526
ethyl 5-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710528
ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710529
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710530
US9999619, Example 206
CID 67391454
propyl 4-(2-methyl-2H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630011
5-Fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752048
5-Fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 156833789) is propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3cn(C)cn3)n(Cc3ccc(-c4c(-c5cnn(CCN6CCC6)c5)[nH]c5ncc(C(=O)OC(C)C)c(C)c45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C.
What is the InChIKey of propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is LYHLZSKPWAKGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59N11O6/c1-11-45(68)61-42-22-37(15-14-33(42)7)50-48-35(9)41(56(71)73-32(5)6)26-58-54(48)67(52(50)44-29-64(10)30-59-44)28-38-17-16-36(23-43(38)62-46(69)12-2)49-47-34(8)40(55(70)72-31(3)4)25-57-53(47)63-51(49)39-24-60-66(27-39)21-20-65-18-13-19-65/h11-12,14-17,22-27,29-32H,1-2,13,18-21,28H2,3-10H3,(H,57,63)(H,61,68)(H,62,69).
What are the key properties of propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 982.16 g/mol, XLogP of 9.57, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[[4-[2-[1-[2-(azetidin-1-yl)ethyl]pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-4-methyl-2-(1-methylimidazol-4-yl)-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 156833789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).