4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid

C24H21ClF2N2O4 — CID 118908644

IUPAC4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc(F)c(-c3nc4cc(O[C@H]5CCOC5)[nH]c4cc3Cl)c(F)c2)CC1
InChIInChI=1S/C24H21ClF2N2O4/c25-16-9-19-20(10-21(28-19)33-15-5-6-32-11-15)29-23(16)22-17(26)7-14(8-18(22)27)12-1-3-13(4-2-12)24(30)31/h1,7-10,13,15,28H,2-6,11H2,(H,30,31)/t13?,15-/m0/s1
InChIKeyDBXPRUKQTROBOV-WUJWULDRSA-N
MW474.89 g/mol
LogP5.60
Rot. Bonds5

About 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid

4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 118908644) has the molecular formula C24H21ClF2N2O4 and a molecular weight of 474.89 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID118908644
Molecular FormulaC24H21ClF2N2O4
Molecular Weight474.89 g/mol
Exact Mass474.12
IUPAC Name4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc(F)c(-c3nc4cc(O[C@H]5CCOC5)[nH]c4cc3Cl)c(F)c2)CC1
InChIInChI=1S/C24H21ClF2N2O4/c25-16-9-19-20(10-21(28-19)33-15-5-6-32-11-15)29-23(16)22-17(26)7-14(8-18(22)27)12-1-3-13(4-2-12)24(30)31/h1,7-10,13,15,28H,2-6,11H2,(H,30,31)/t13?,15-/m0/s1
InChIKeyDBXPRUKQTROBOV-WUJWULDRSA-N
XLogP5.60
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.89
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435170
(3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118243541
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118243542
(3R,3aR,6R,6aR)-6-((5-([1,1'-biphenyl]-4-yl)-6-chloro-3-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-vl)oxy)hexahydrofuro[3,2-b]furan-3-ol
CID 118623036
(3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908500
2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
CID 118908501
2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
CID 118908507
(3R,3aR,6R,6aR)-6-[[3,6-dichloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908510
[(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 118908511
CID 118908521
CID 118908521
1-[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]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 118908620
4-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
CID 118908628

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]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid (CID 118908644) is 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2cc(F)c(-c3nc4cc(O[C@H]5CCOC5)[nH]c4cc3Cl)c(F)c2)CC1.
What is the InChIKey of 4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DBXPRUKQTROBOV-WUJWULDRSA-N. The full InChI is InChI=1S/C24H21ClF2N2O4/c25-16-9-19-20(10-21(28-19)33-15-5-6-32-11-15)29-23(16)22-17(26)7-14(8-18(22)27)12-1-3-13(4-2-12)24(30)31/h1,7-10,13,15,28H,2-6,11H2,(H,30,31)/t13?,15-/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]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid?
4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 474.89 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118908644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).