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

C28H31N5O4 — CID 156759502

IUPACpropan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(CCOC)c3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
InChIInChI=1S/C28H31N5O4/c1-7-23(34)31-22-12-19(9-8-17(22)4)25-24-18(5)21(28(35)37-16(2)3)14-29-27(24)32-26(25)20-13-30-33(15-20)10-11-36-6/h7-9,12-16H,1,10-11H2,2-6H3,(H,29,32)(H,31,34)
InChIKeyNUONQJMENWGIIK-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.05
Rot. Bonds9

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

propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 156759502) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID156759502
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Namepropan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(CCOC)c3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
InChIInChI=1S/C28H31N5O4/c1-7-23(34)31-22-12-19(9-8-17(22)4)25-24-18(5)21(28(35)37-16(2)3)14-29-27(24)32-26(25)20-13-30-33(15-20)10-11-36-6/h7-9,12-16H,1,10-11H2,2-6H3,(H,29,32)(H,31,34)
InChIKeyNUONQJMENWGIIK-UHFFFAOYSA-N
XLogP5.05
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
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-[4-fluoro-3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71571570
ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599327
ethyl 4-[3-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599329
ethyl 4-[3-(2-bromoprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599411
ethyl 4-[3-(but-2-ynoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599413
ethyl 4-{3-[(2-fluoroacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[3-methyl-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599505
ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599506

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 156759502) is propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3cnn(CCOC)c3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C.
What is the InChIKey of propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NUONQJMENWGIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-7-23(34)31-22-12-19(9-8-17(22)4)25-24-18(5)21(28(35)37-16(2)3)14-29-27(24)32-26(25)20-13-30-33(15-20)10-11-36-6/h7-9,12-16H,1,10-11H2,2-6H3,(H,29,32)(H,31,34).
What are the key properties of propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 156759502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).