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

C22H22F5N5O3 — CID 137362207

IUPAC1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1F
InChIInChI=1S/C22H22F5N5O3/c23-18-14(31-21(33)29-5-1-7-32-8-10-34-11-9-32)2-3-16(19(18)24)35-15-4-6-28-20-17(15)13(12-30-20)22(25,26)27/h2-4,6,12H,1,5,7-11H2,(H,28,30)(H2,29,31,33)
InChIKeyICSFFSPIJJLKDX-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.50
Rot. Bonds7

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

1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 137362207) has the molecular formula C22H22F5N5O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID137362207
Molecular FormulaC22H22F5N5O3
Molecular Weight499.44 g/mol
Exact Mass499.16
IUPAC Name1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESO=C(NCCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1F
InChIInChI=1S/C22H22F5N5O3/c23-18-14(31-21(33)29-5-1-7-32-8-10-34-11-9-32)2-3-16(19(18)24)35-15-4-6-28-20-17(15)13(12-30-20)22(25,26)27/h2-4,6,12H,1,5,7-11H2,(H,28,30)(H2,29,31,33)
InChIKeyICSFFSPIJJLKDX-UHFFFAOYSA-N
XLogP4.50
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.50
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-[3-methyl-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137363779
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-(2-morpholin-4-ylethyl)-3-[4-nitroso-2-(trifluoromethyl)phenyl]urea
CID 89040040
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-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-(3-morpholin-4-ylpropyl)urea
CID 2811707
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
N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide
CID 137362257
1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 60589064
1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea
CID 146438740
N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen
CID 142494651
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 118782826

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 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) is 1-[2,3-difluoro-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-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea is O=C(NCCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1F.
What is the InChIKey of 1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is ICSFFSPIJJLKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O3/c23-18-14(31-21(33)29-5-1-7-32-8-10-34-11-9-32)2-3-16(19(18)24)35-15-4-6-28-20-17(15)13(12-30-20)22(25,26)27/h2-4,6,12H,1,5,7-11H2,(H,28,30)(H2,29,31,33).
What are the key properties of 1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 499.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 137362207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).