1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea

C19H15F5N4O3 — CID 137362355

IUPAC1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea
SMILESO=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N[C@@H]1CCOC1
InChIInChI=1S/C19H15F5N4O3/c20-12-5-10(28-18(29)27-9-2-4-30-8-9)6-13(21)16(12)31-14-1-3-25-17-15(14)11(7-26-17)19(22,23)24/h1,3,5-7,9H,2,4,8H2,(H,25,26)(H2,27,28,29)/t9-/m1/s1
InChIKeyBMJMJSVZQCOTPE-SECBINFHSA-N
MW442.34 g/mol
LogP4.56
Rot. Bonds4

About 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea

1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea (PubChem CID 137362355) has the molecular formula C19H15F5N4O3 and a molecular weight of 442.34 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea
PubChem CID137362355
Molecular FormulaC19H15F5N4O3
Molecular Weight442.34 g/mol
Exact Mass442.11
IUPAC Name1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea
SMILESO=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N[C@@H]1CCOC1
InChIInChI=1S/C19H15F5N4O3/c20-12-5-10(28-18(29)27-9-2-4-30-8-9)6-13(21)16(12)31-14-1-3-25-17-15(14)11(7-26-17)19(22,23)24/h1,3,5-7,9H,2,4,8H2,(H,25,26)(H2,27,28,29)/t9-/m1/s1
InChIKeyBMJMJSVZQCOTPE-SECBINFHSA-N
XLogP4.56
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[(2-methoxy-4-pyridinyl)methyl]urea
CID 137362503
1-[3,5-difluoro-4-[[3-[(3R)-oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 175773002
[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
1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3R)-oxolan-3-yl]urea
CID 157126658
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-[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
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 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea?
The IUPAC name of 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) is 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea.
What is the SMILES notation for 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea?
The canonical SMILES for 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea is O=C(Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1)N[C@@H]1CCOC1.
What is the InChIKey of 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea?
The InChIKey is BMJMJSVZQCOTPE-SECBINFHSA-N. The full InChI is InChI=1S/C19H15F5N4O3/c20-12-5-10(28-18(29)27-9-2-4-30-8-9)6-13(21)16(12)31-14-1-3-25-17-15(14)11(7-26-17)19(22,23)24/h1,3,5-7,9H,2,4,8H2,(H,25,26)(H2,27,28,29)/t9-/m1/s1.
What are the key properties of 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea?
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea has a molecular weight of 442.34 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3R)-oxolan-3-yl]urea is sourced from PubChem (CID 137362355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).