4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide

C24H22ClN3O4 — CID 145357751

IUPAC4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide
SMILESO=NC(=O)C1CC=C(c2ccc(-c3nc4cc(O[C@H]5CCOC5)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C24H22ClN3O4/c25-19-11-20-21(12-22(26-20)32-18-9-10-31-13-18)27-23(19)16-5-1-14(2-6-16)15-3-7-17(8-4-15)24(29)28-30/h1-3,5-6,11-12,17-18,26H,4,7-10,13H2/t17?,18-/m0/s1
InChIKeyVOQVYZJPEMUGGU-ZVAWYAOSSA-N
MW451.91 g/mol
LogP5.53
Rot. Bonds5

About 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide

4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide (PubChem CID 145357751) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide
PubChem CID145357751
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide
SMILESO=NC(=O)C1CC=C(c2ccc(-c3nc4cc(O[C@H]5CCOC5)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C24H22ClN3O4/c25-19-11-20-21(12-22(26-20)32-18-9-10-31-13-18)27-23(19)16-5-1-14(2-6-16)15-3-7-17(8-4-15)24(29)28-30/h1-3,5-6,11-12,17-18,26H,4,7-10,13H2/t17?,18-/m0/s1
InChIKeyVOQVYZJPEMUGGU-ZVAWYAOSSA-N
XLogP5.53
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide with MolForge

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Related Compounds

4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane
CID 145357797
1-[4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]ethanone
CID 162031918
N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide
CID 118245616
(3aR,6aR)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 165117307
(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
CID 144691071
2-[4-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-hydroxycyclohexyl]-2-methylpropanoic acid
CID 90435212
1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 118629624
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176679108
3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid
CID 90160449
[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 145357520
[(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
CID 159539038
ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate
CID 137403370

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide (CID 145357751) is 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide is O=NC(=O)C1CC=C(c2ccc(-c3nc4cc(O[C@H]5CCOC5)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide?
The InChIKey is VOQVYZJPEMUGGU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-19-11-20-21(12-22(26-20)32-18-9-10-31-13-18)27-23(19)16-5-1-14(2-6-16)15-3-7-17(8-4-15)24(29)28-30/h1-3,5-6,11-12,17-18,26H,4,7-10,13H2/t17?,18-/m0/s1.
What are the key properties of 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide?
4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 145357751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).