1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea

C21H20BrF2N5O2 — CID 66928096

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C21H20BrF2N5O2/c1-29-20(16(22)11-26-29)15-9-13(3-5-19(15)31-14-6-7-25-10-14)27-21(30)28-18-4-2-12(23)8-17(18)24/h2-5,8-9,11,14,25H,6-7,10H2,1H3,(H2,27,28,30)/t14-/m1/s1
InChIKeyKDBAQKIBBSEJTL-CQSZACIVSA-N
MW492.32 g/mol
LogP4.51
Rot. Bonds5

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 66928096) has the molecular formula C21H20BrF2N5O2 and a molecular weight of 492.32 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
PubChem CID66928096
Molecular FormulaC21H20BrF2N5O2
Molecular Weight492.32 g/mol
Exact Mass491.08
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C21H20BrF2N5O2/c1-29-20(16(22)11-26-29)15-9-13(3-5-19(15)31-14-6-7-25-10-14)27-21(30)28-18-4-2-12(23)8-17(18)24/h2-5,8-9,11,14,25H,6-7,10H2,1H3,(H2,27,28,30)/t14-/m1/s1
InChIKeyKDBAQKIBBSEJTL-CQSZACIVSA-N
XLogP4.51
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-pyrrolidin-3-yloxyphenyl]-3-(2,4-difluorophenyl)urea
CID 66928099
1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea
CID 67189201
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 91217921
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-piperidin-3-yloxyphenyl]-4-chlorobenzamide
CID 66927930
1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 24889375
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 11675550
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 23139520
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea
CID 66928344
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
CID 23139514
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-methylphenyl)urea
CID 137492363
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-naphthalen-2-ylurea
CID 11775306
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(5-methoxypiperidin-2-yl)ethoxy]phenyl]-3-fluorobenzamide
CID 58964254

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea (CID 66928096) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1O[C@@H]1CCNC1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is KDBAQKIBBSEJTL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20BrF2N5O2/c1-29-20(16(22)11-26-29)15-9-13(3-5-19(15)31-14-6-7-25-10-14)27-21(30)28-18-4-2-12(23)8-17(18)24/h2-5,8-9,11,14,25H,6-7,10H2,1H3,(H2,27,28,30)/t14-/m1/s1.
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 492.32 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 66928096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).