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

C21H18F6N4O3 — CID 137362336

IUPAC1-[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
SMILESO=C(NCC1(F)COC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(CCC(F)(F)F)c23)c(F)c1
InChIInChI=1S/C21H18F6N4O3/c22-13-5-12(31-19(32)30-8-20(24)9-33-10-20)6-14(23)17(13)34-15-2-4-28-18-16(15)11(7-29-18)1-3-21(25,26)27/h2,4-7H,1,3,8-10H2,(H,28,29)(H2,30,31,32)
InChIKeyMQNBAMKNQVSJFR-UHFFFAOYSA-N
MW488.39 g/mol
LogP4.99
Rot. Bonds7

About 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

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 (PubChem CID 137362336) has the molecular formula C21H18F6N4O3 and a molecular weight of 488.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID137362336
Molecular FormulaC21H18F6N4O3
Molecular Weight488.39 g/mol
Exact Mass488.13
IUPAC Name1-[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
SMILESO=C(NCC1(F)COC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(CCC(F)(F)F)c23)c(F)c1
InChIInChI=1S/C21H18F6N4O3/c22-13-5-12(31-19(32)30-8-20(24)9-33-10-20)6-14(23)17(13)34-15-2-4-28-18-16(15)11(7-29-18)1-3-21(25,26)27/h2,4-7H,1,3,8-10H2,(H,28,29)(H2,30,31,32)
InChIKeyMQNBAMKNQVSJFR-UHFFFAOYSA-N
XLogP4.99
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC1(F)COC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(CCC(F)(F)F)c23)c(F)c1.
What is the InChIKey of 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?
The InChIKey is MQNBAMKNQVSJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O3/c22-13-5-12(31-19(32)30-8-20(24)9-33-10-20)6-14(23)17(13)34-15-2-4-28-18-16(15)11(7-29-18)1-3-21(25,26)27/h2,4-7H,1,3,8-10H2,(H,28,29)(H2,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 488.39 g/mol, XLogP of 4.99, 7 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-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea is sourced from PubChem (CID 137362336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).