N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide

C18H13F5N4O2 — CID 137362257

IUPACN-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide
SMILESO=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N1CCC1
InChIInChI=1S/C18H13F5N4O2/c19-11-6-9(26-17(28)27-4-1-5-27)7-12(20)15(11)29-13-2-3-24-16-14(13)10(8-25-16)18(21,22)23/h2-3,6-8H,1,4-5H2,(H,24,25)(H,26,28)
InChIKeyMOMYFGHMBFCERK-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.89
Rot. Bonds3

About N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide

N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide (PubChem CID 137362257) has the molecular formula C18H13F5N4O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide
PubChem CID137362257
Molecular FormulaC18H13F5N4O2
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC NameN-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide
SMILESO=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N1CCC1
InChIInChI=1S/C18H13F5N4O2/c19-11-6-9(26-17(28)27-4-1-5-27)7-12(20)15(11)29-13-2-3-24-16-14(13)10(8-25-16)18(21,22)23/h2-3,6-8H,1,4-5H2,(H,24,25)(H,26,28)
InChIKeyMOMYFGHMBFCERK-UHFFFAOYSA-N
XLogP4.89
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-[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-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 137362503
[2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 137424178
1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride
CID 142494659
2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4-(hydroxymethyl)-5H-1,3-oxazole-4-carboxamide
CID 137435486
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea
CID 137362756
1-[3,5-difluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 137362340
N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2,2,2-trifluoroacetamide
CID 59740996
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea
CID 137362154
1-[3,5-difluoro-4-[[3-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 137362336

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide?
The IUPAC name of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide (CID 137362257) is N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide is O=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N1CCC1.
What is the InChIKey of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide?
The InChIKey is MOMYFGHMBFCERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4O2/c19-11-6-9(26-17(28)27-4-1-5-27)7-12(20)15(11)29-13-2-3-24-16-14(13)10(8-25-16)18(21,22)23/h2-3,6-8H,1,4-5H2,(H,24,25)(H,26,28).
What are the key properties of N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide?
N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide has a molecular weight of 412.32 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 137362257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).