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

C22H21F3N4O4 — CID 175773002

IUPAC1-[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
SMILESO=C(NCC1(F)COC1)Nc1cc(F)c(Oc2ccnc3[nH]cc([C@H]4CCOC4)c23)c(F)c1
InChIInChI=1S/C22H21F3N4O4/c23-15-5-13(29-21(30)28-9-22(25)10-32-11-22)6-16(24)19(15)33-17-1-3-26-20-18(17)14(7-27-20)12-2-4-31-8-12/h1,3,5-7,12H,2,4,8-11H2,(H,26,27)(H2,28,29,30)/t12-/m0/s1
InChIKeyRUYCVPZHJZVEAZ-LBPRGKRZSA-N
MW462.43 g/mol
LogP4.00
Rot. Bonds6

About 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

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 (PubChem CID 175773002) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID175773002
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name1-[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
SMILESO=C(NCC1(F)COC1)Nc1cc(F)c(Oc2ccnc3[nH]cc([C@H]4CCOC4)c23)c(F)c1
InChIInChI=1S/C22H21F3N4O4/c23-15-5-13(29-21(30)28-9-22(25)10-32-11-22)6-16(24)19(15)33-17-1-3-26-20-18(17)14(7-27-20)12-2-4-31-8-12/h1,3,5-7,12H,2,4,8-11H2,(H,26,27)(H2,28,29,30)/t12-/m0/s1
InChIKeyRUYCVPZHJZVEAZ-LBPRGKRZSA-N
XLogP4.00
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC1(F)COC1)Nc1cc(F)c(Oc2ccnc3[nH]cc([C@H]4CCOC4)c23)c(F)c1.
What is the InChIKey of 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?
The InChIKey is RUYCVPZHJZVEAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c23-15-5-13(29-21(30)28-9-22(25)10-32-11-22)6-16(24)19(15)33-17-1-3-26-20-18(17)14(7-27-20)12-2-4-31-8-12/h1,3,5-7,12H,2,4,8-11H2,(H,26,27)(H2,28,29,30)/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.43 g/mol, XLogP of 4.00, 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-[(3R)-oxolan-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea is sourced from PubChem (CID 175773002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).