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

C16H11ClF4N4O2 — CID 137362208

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea
SMILESO=C(NCC(F)F)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1
InChIInChI=1S/C16H11ClF4N4O2/c17-8-5-23-15-13(8)11(1-2-22-15)27-14-9(18)3-7(4-10(14)19)25-16(26)24-6-12(20)21/h1-5,12H,6H2,(H,22,23)(H2,24,25,26)
InChIKeyKEGYZYMUANGSTI-UHFFFAOYSA-N
MW402.74 g/mol
LogP4.67
Rot. Bonds5

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

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea (PubChem CID 137362208) has the molecular formula C16H11ClF4N4O2 and a molecular weight of 402.74 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea
PubChem CID137362208
Molecular FormulaC16H11ClF4N4O2
Molecular Weight402.74 g/mol
Exact Mass402.05
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea
SMILESO=C(NCC(F)F)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1
InChIInChI=1S/C16H11ClF4N4O2/c17-8-5-23-15-13(8)11(1-2-22-15)27-14-9(18)3-7(4-10(14)19)25-16(26)24-6-12(20)21/h1-5,12H,6H2,(H,22,23)(H2,24,25,26)
InChIKeyKEGYZYMUANGSTI-UHFFFAOYSA-N
XLogP4.67
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.74
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea (CID 137362208) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea is O=C(NCC(F)F)Nc1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea?
The InChIKey is KEGYZYMUANGSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N4O2/c17-8-5-23-15-13(8)11(1-2-22-15)27-14-9(18)3-7(4-10(14)19)25-16(26)24-6-12(20)21/h1-5,12H,6H2,(H,22,23)(H2,24,25,26).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea has a molecular weight of 402.74 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(2,2-difluoroethyl)urea is sourced from PubChem (CID 137362208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).