1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea

C19H13ClF2N6O4S — CID 137362154

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)nn1
InChIInChI=1S/C19H13ClF2N6O4S/c1-33(30,31)15-3-2-14(27-28-15)26-19(29)25-9-6-11(21)17(12(22)7-9)32-13-4-5-23-18-16(13)10(20)8-24-18/h2-8H,1H3,(H,23,24)(H2,25,26,27,29)
InChIKeyLBJCWFUCUJPYKA-UHFFFAOYSA-N
MW494.87 g/mol
LogP4.12
Rot. Bonds5

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea (PubChem CID 137362154) has the molecular formula C19H13ClF2N6O4S and a molecular weight of 494.87 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea
PubChem CID137362154
Molecular FormulaC19H13ClF2N6O4S
Molecular Weight494.87 g/mol
Exact Mass494.04
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)nn1
InChIInChI=1S/C19H13ClF2N6O4S/c1-33(30,31)15-3-2-14(27-28-15)26-19(29)25-9-6-11(21)17(12(22)7-9)32-13-4-5-23-18-16(13)10(20)8-24-18/h2-8H,1H3,(H,23,24)(H2,25,26,27,29)
InChIKeyLBJCWFUCUJPYKA-UHFFFAOYSA-N
XLogP4.12
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.87
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2Z)-2-hydroxyimino-3-iminobutyl]urea
CID 142494809
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[1-(piperidine-1-carbonyl)cyclopropyl]urea
CID 137362756
1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride
CID 142494659
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
N-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]azetidine-1-carboxamide
CID 137362257
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-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)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(1,3-oxazol-2-ylmethyl)urea
CID 137362570
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-[(2R)-2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropyl]thiourea
CID 137424333
1-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(pyridin-2-ylmethyl)urea
CID 137362883
1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-(6-methoxypyridazin-3-yl)urea
CID 162213145
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

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-(6-methylsulfonylpyridazin-3-yl)urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea (CID 137362154) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea is CS(=O)(=O)c1ccc(NC(=O)Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)nn1.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea?
The InChIKey is LBJCWFUCUJPYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N6O4S/c1-33(30,31)15-3-2-14(27-28-15)26-19(29)25-9-6-11(21)17(12(22)7-9)32-13-4-5-23-18-16(13)10(20)8-24-18/h2-8H,1H3,(H,23,24)(H2,25,26,27,29).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(6-methylsulfonylpyridazin-3-yl)urea has a molecular weight of 494.87 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-(6-methylsulfonylpyridazin-3-yl)urea is sourced from PubChem (CID 137362154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).