propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C56H58N10O7 — CID 156833687

IUPACpropan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(C4CC4)c3)n(Cc3ccc(-c4c(-c5cnn(CCOC)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/C56H58N10O7/c1-11-45(67)61-43-21-36(14-13-32(43)7)50-48-34(9)42(56(70)73-31(5)6)26-58-54(48)65(52(50)39-24-60-66(29-39)40-17-18-40)28-37-16-15-35(22-44(37)62-46(68)12-2)49-47-33(8)41(55(69)72-30(3)4)25-57-53(47)63-51(49)38-23-59-64(27-38)19-20-71-10/h11-16,21-27,29-31,40H,1-2,17-20,28H2,3-10H3,(H,57,63)(H,61,67)(H,62,68)
InChIKeyAYRPJZINTAPEBO-UHFFFAOYSA-N
MW983.14 g/mol
LogP10.31
Rot. Bonds18

About propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 156833687) has the molecular formula C56H58N10O7 and a molecular weight of 983.14 g/mol. Its IUPAC name is propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID156833687
Molecular FormulaC56H58N10O7
Molecular Weight983.14 g/mol
Exact Mass982.45
IUPAC Namepropan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(C4CC4)c3)n(Cc3ccc(-c4c(-c5cnn(CCOC)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/C56H58N10O7/c1-11-45(67)61-43-21-36(14-13-32(43)7)50-48-34(9)42(56(70)73-31(5)6)26-58-54(48)65(52(50)39-24-60-66(29-39)40-17-18-40)28-37-16-15-35(22-44(37)62-46(68)12-2)49-47-33(8)41(55(69)72-30(3)4)25-57-53(47)63-51(49)38-23-59-64(27-38)19-20-71-10/h11-16,21-27,29-31,40H,1-2,17-20,28H2,3-10H3,(H,57,63)(H,61,67)(H,62,68)
InChIKeyAYRPJZINTAPEBO-UHFFFAOYSA-N
XLogP10.31
TPSA202.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.14
LogP ≤ 510.31
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 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

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
ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57394913
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
ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598791
propyl 4-(2-methyl-2H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630011
ethyl 4-[3-(3-aminophenyl)-1-ethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57548008
tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate
CID 142411565
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
CID 146401384
propan-2-yl 3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401442

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 156833687) is propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3cnn(C4CC4)c3)n(Cc3ccc(-c4c(-c5cnn(CCOC)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 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is AYRPJZINTAPEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N10O7/c1-11-45(67)61-43-21-36(14-13-32(43)7)50-48-34(9)42(56(70)73-31(5)6)26-58-54(48)65(52(50)39-24-60-66(29-39)40-17-18-40)28-37-16-15-35(22-44(37)62-46(68)12-2)49-47-33(8)41(55(69)72-30(3)4)25-57-53(47)63-51(49)38-23-59-64(27-38)19-20-71-10/h11-16,21-27,29-31,40H,1-2,17-20,28H2,3-10H3,(H,57,63)(H,61,67)(H,62,68).
What are the key properties of propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 983.14 g/mol, XLogP of 10.31, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1-cyclopropylpyrazol-4-yl)-1-[[4-[2-[1-(2-methoxyethyl)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-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 156833687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).