4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C32H28FN5O4 — CID 59151371

IUPAC4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C32H28FN5O4/c33-22-5-1-20(2-6-22)15-28(39)32(11-12-32)29(40)16-21-3-7-24(8-4-21)42-27-10-14-35-30-25(27)17-26(38-30)31(41)36-13-9-23-18-34-19-37-23/h1-8,10,14,17-19H,9,11-13,15-16H2,(H,34,37)(H,35,38)(H,36,41)
InChIKeyYPXALNGIFGKPKI-UHFFFAOYSA-N
MW565.61 g/mol
LogP4.89
Rot. Bonds12

About 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 59151371) has the molecular formula C32H28FN5O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID59151371
Molecular FormulaC32H28FN5O4
Molecular Weight565.61 g/mol
Exact Mass565.21
IUPAC Name4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C32H28FN5O4/c33-22-5-1-20(2-6-22)15-28(39)32(11-12-32)29(40)16-21-3-7-24(8-4-21)42-27-10-14-35-30-25(27)17-26(38-30)31(41)36-13-9-23-18-34-19-37-23/h1-8,10,14,17-19H,9,11-13,15-16H2,(H,34,37)(H,35,38)(H,36,41)
InChIKeyYPXALNGIFGKPKI-UHFFFAOYSA-N
XLogP4.89
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N~1~-(4-Fluorophenyl)-N'~1~-(4-((2-((2-(morpholin-4-yl)ethyl)carbamoyl)-1H-pyrrolo(2,3-b)pyridin-4-yl)oxy)phenyl)cyclopropane-1,1-dicarboxamide
CID 24956525
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-6-phenylpyridine-2-carboxamide
CID 21081778
2-[(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)carbamoyl]-1-oxido-6-phenylpyridin-1-ium
CID 24901689
2-[(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)carbamoyl]-6-(4-fluorophenyl)-1-oxidopyridin-1-ium
CID 24901690
4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
CID 59326873
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326903
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25030803
US9656959, Example 33
CID 57405056
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide
CID 127031480
6-phenyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
CID 127034162
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-phenylpyridine-2-carboxamide
CID 127036375

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 59151371) is 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(NCCc1cnc[nH]1)c1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1.
What is the InChIKey of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is YPXALNGIFGKPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4/c33-22-5-1-20(2-6-22)15-28(39)32(11-12-32)29(40)16-21-3-7-24(8-4-21)42-27-10-14-35-30-25(27)17-26(38-30)31(41)36-13-9-23-18-34-19-37-23/h1-8,10,14,17-19H,9,11-13,15-16H2,(H,34,37)(H,35,38)(H,36,41).
What are the key properties of 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 59151371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).