1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea

C22H16ClF3N4O2 — CID 58086230

IUPAC1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea
SMILESCOC(c1c(F)ccc(NC(=O)Nc2ccc(F)cc2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C22H16ClF3N4O2/c1-32-20(15-10-28-21-14(15)8-11(23)9-27-21)18-16(25)6-7-17(19(18)26)30-22(31)29-13-4-2-12(24)3-5-13/h2-10,20H,1H3,(H,27,28)(H2,29,30,31)
InChIKeyUYUIVRWBCLQPAI-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.01
Rot. Bonds5

About 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea

1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea (PubChem CID 58086230) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea
PubChem CID58086230
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea
SMILESCOC(c1c(F)ccc(NC(=O)Nc2ccc(F)cc2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C22H16ClF3N4O2/c1-32-20(15-10-28-21-14(15)8-11(23)9-27-21)18-16(25)6-7-17(19(18)26)30-22(31)29-13-4-2-12(24)3-5-13/h2-10,20H,1H3,(H,27,28)(H2,29,30,31)
InChIKeyUYUIVRWBCLQPAI-UHFFFAOYSA-N
XLogP6.01
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea (CID 58086230) is 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea is COC(c1c(F)ccc(NC(=O)Nc2ccc(F)cc2)c1F)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea?
The InChIKey is UYUIVRWBCLQPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-32-20(15-10-28-21-14(15)8-11(23)9-27-21)18-16(25)6-7-17(19(18)26)30-22(31)29-13-4-2-12(24)3-5-13/h2-10,20H,1H3,(H,27,28)(H2,29,30,31).
What are the key properties of 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea?
1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea has a molecular weight of 460.84 g/mol, XLogP of 6.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 58086230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).