1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea

C23H26F3N5O3 — CID 137363779

IUPAC1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1cc(NC(=O)NCCCN2CCOCC2)ccc1Oc1ccnc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C23H26F3N5O3/c1-15-13-16(30-22(32)28-6-2-8-31-9-11-33-12-10-31)3-4-18(15)34-19-5-7-27-21-20(19)17(14-29-21)23(24,25)26/h3-5,7,13-14H,2,6,8-12H2,1H3,(H,27,29)(H2,28,30,32)
InChIKeyPXYFSGFGVJGQGS-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.53
Rot. Bonds7

About 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea

1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 137363779) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID137363779
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1cc(NC(=O)NCCCN2CCOCC2)ccc1Oc1ccnc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C23H26F3N5O3/c1-15-13-16(30-22(32)28-6-2-8-31-9-11-33-12-10-31)3-4-18(15)34-19-5-7-27-21-20(19)17(14-29-21)23(24,25)26/h3-5,7,13-14H,2,6,8-12H2,1H3,(H,27,29)(H2,28,30,32)
InChIKeyPXYFSGFGVJGQGS-UHFFFAOYSA-N
XLogP4.53
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[3-chloro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-morpholin-4-ylhexan-2-one
CID 158224854
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-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-(3H-benzimidazol-5-yl)-3-(3-morpholin-4-ylpropyl)urea
CID 108885871
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(1,3-oxazol-2-ylmethyl)urea
CID 137362570
1-(3-morpholin-4-ylpropyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869740
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-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111437785
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-(3-morpholin-4-ylpropyl)urea
CID 2811707
1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 142494704

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea (CID 137363779) is 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea is Cc1cc(NC(=O)NCCCN2CCOCC2)ccc1Oc1ccnc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is PXYFSGFGVJGQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-15-13-16(30-22(32)28-6-2-8-31-9-11-33-12-10-31)3-4-18(15)34-19-5-7-27-21-20(19)17(14-29-21)23(24,25)26/h3-5,7,13-14H,2,6,8-12H2,1H3,(H,27,29)(H2,28,30,32).
What are the key properties of 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 477.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 137363779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).