1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea

C24H25F3N4O4 — CID 137424215

IUPAC1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
SMILESCC1OCCCC1c1c[nH]c2nccc(Oc3c(F)cc(NC(=O)NCC4(F)COC4)cc3F)c12
InChIInChI=1S/C24H25F3N4O4/c1-13-15(3-2-6-34-13)16-9-29-22-20(16)19(4-5-28-22)35-21-17(25)7-14(8-18(21)26)31-23(32)30-10-24(27)11-33-12-24/h4-5,7-9,13,15H,2-3,6,10-12H2,1H3,(H,28,29)(H2,30,31,32)
InChIKeyCAMPLVCNBOZIFC-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.78
Rot. Bonds6

About 1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea

1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea (PubChem CID 137424215) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-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-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
PubChem CID137424215
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
SMILESCC1OCCCC1c1c[nH]c2nccc(Oc3c(F)cc(NC(=O)NCC4(F)COC4)cc3F)c12
InChIInChI=1S/C24H25F3N4O4/c1-13-15(3-2-6-34-13)16-9-29-22-20(16)19(4-5-28-22)35-21-17(25)7-14(8-18(21)26)31-23(32)30-10-24(27)11-33-12-24/h4-5,7-9,13,15H,2-3,6,10-12H2,1H3,(H,28,29)(H2,30,31,32)
InChIKeyCAMPLVCNBOZIFC-UHFFFAOYSA-N
XLogP4.78
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea with MolForge

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Related Compounds

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
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
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-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
CID 142494845
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
3-[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide
CID 142518607
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
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-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea
CID 137362883
2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium
CID 142518633
1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[3-(dimethylamino)propyl]urea
CID 137362562
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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-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-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea (CID 137424215) is 1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-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-(2-methyloxan-3-yl)-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-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea is CC1OCCCC1c1c[nH]c2nccc(Oc3c(F)cc(NC(=O)NCC4(F)COC4)cc3F)c12.
What is the InChIKey of 1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea?
The InChIKey is CAMPLVCNBOZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-13-15(3-2-6-34-13)16-9-29-22-20(16)19(4-5-28-22)35-21-17(25)7-14(8-18(21)26)31-23(32)30-10-24(27)11-33-12-24/h4-5,7-9,13,15H,2-3,6,10-12H2,1H3,(H,28,29)(H2,30,31,32).
What are the key properties of 1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea?
1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea has a molecular weight of 490.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[3-(2-methyloxan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea is sourced from PubChem (CID 137424215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).