1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one

C24H25ClF3N3O3 — CID 158224854

IUPAC1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one
SMILESO=C(CCCCN1CCOCC1)Cc1ccc(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(Cl)c1
InChIInChI=1S/C24H25ClF3N3O3/c25-19-14-16(13-17(32)3-1-2-8-31-9-11-33-12-10-31)4-5-20(19)34-21-6-7-29-23-22(21)18(15-30-23)24(26,27)28/h4-7,14-15H,1-3,8-13H2,(H,29,30)
InChIKeyGDRDETIJBZQZCM-UHFFFAOYSA-N
MW495.93 g/mol
LogP5.64
Rot. Bonds9

About 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one

1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one (PubChem CID 158224854) has the molecular formula C24H25ClF3N3O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one
PubChem CID158224854
Molecular FormulaC24H25ClF3N3O3
Molecular Weight495.93 g/mol
Exact Mass495.15
IUPAC Name1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one
SMILESO=C(CCCCN1CCOCC1)Cc1ccc(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(Cl)c1
InChIInChI=1S/C24H25ClF3N3O3/c25-19-14-16(13-17(32)3-1-2-8-31-9-11-33-12-10-31)4-5-20(19)34-21-6-7-29-23-22(21)18(15-30-23)24(26,27)28/h4-7,14-15H,1-3,8-13H2,(H,29,30)
InChIKeyGDRDETIJBZQZCM-UHFFFAOYSA-N
XLogP5.64
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137363779
1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137362207
1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 166090611
1-[3-chloro-4-[3-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-morpholin-4-ylethyl)urea
CID 155041354
1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]propan-2-one
CID 158602423
1-[1-[2-[4-(2-chloropyrido[2,3-b]pyrazin-8-yl)oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-(3-morpholin-4-ylpropoxy)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 159470045
N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide
CID 137362257
1-[4-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137362281
1-(3,4-dichlorophenyl)-3-morpholin-4-ylpropan-2-one
CID 67707252
4-[2-[3-fluoro-4-[[3-(2-morpholin-4-ylethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 58286882
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea
CID 137362355
N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-oxa-6-azaspiro[3.3]heptane-6-carboxamide
CID 137362197

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one?
The IUPAC name of 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one (CID 158224854) is 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one?
The canonical SMILES for 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one is O=C(CCCCN1CCOCC1)Cc1ccc(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one?
The InChIKey is GDRDETIJBZQZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3/c25-19-14-16(13-17(32)3-1-2-8-31-9-11-33-12-10-31)4-5-20(19)34-21-6-7-29-23-22(21)18(15-30-23)24(26,27)28/h4-7,14-15H,1-3,8-13H2,(H,29,30).
What are the key properties of 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one?
1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one has a molecular weight of 495.93 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one is sourced from PubChem (CID 158224854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).