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

C32H31N5O3 — CID 156759500

IUPACpropan-2-yl 2-(1-benzylpyrazol-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(Cc4ccccc4)c3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
InChIInChI=1S/C32H31N5O3/c1-6-27(38)35-26-14-23(13-12-20(26)4)29-28-21(5)25(32(39)40-19(2)3)16-33-31(28)36-30(29)24-15-34-37(18-24)17-22-10-8-7-9-11-22/h6-16,18-19H,1,17H2,2-5H3,(H,33,36)(H,35,38)
InChIKeyOPMNUKACWRPJSF-UHFFFAOYSA-N
MW533.63 g/mol
LogP6.45
Rot. Bonds8

About propan-2-yl 2-(1-benzylpyrazol-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-benzylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 156759500) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is propan-2-yl 2-(1-benzylpyrazol-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-benzylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID156759500
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Namepropan-2-yl 2-(1-benzylpyrazol-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(Cc4ccccc4)c3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
InChIInChI=1S/C32H31N5O3/c1-6-27(38)35-26-14-23(13-12-20(26)4)29-28-21(5)25(32(39)40-19(2)3)16-33-31(28)36-30(29)24-15-34-37(18-24)17-22-10-8-7-9-11-22/h6-16,18-19H,1,17H2,2-5H3,(H,33,36)(H,35,38)
InChIKeyOPMNUKACWRPJSF-UHFFFAOYSA-N
XLogP6.45
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-(1-benzylpyrazol-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
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
4-[[1-(Phenylmethyl)-1h-indazol-5-yl]amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 23589545
Ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23589555
Ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23646542
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
methyl 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 146401438
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-benzylpyrazol-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-benzylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 156759500) is propan-2-yl 2-(1-benzylpyrazol-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-benzylpyrazol-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-benzylpyrazol-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(Cc4ccccc4)c3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C.
What is the InChIKey of propan-2-yl 2-(1-benzylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is OPMNUKACWRPJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-6-27(38)35-26-14-23(13-12-20(26)4)29-28-21(5)25(32(39)40-19(2)3)16-33-31(28)36-30(29)24-15-34-37(18-24)17-22-10-8-7-9-11-22/h6-16,18-19H,1,17H2,2-5H3,(H,33,36)(H,35,38).
What are the key properties of propan-2-yl 2-(1-benzylpyrazol-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-benzylpyrazol-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 533.63 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1-benzylpyrazol-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 156759500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).