1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea

C17H16BrF2N3O — CID 10294155

IUPAC1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H16BrF2N3O/c18-13-3-1-2-4-16(13)22-17(24)21-11-7-8-23(10-11)12-5-6-14(19)15(20)9-12/h1-6,9,11H,7-8,10H2,(H2,21,22,24)/t11-/m1/s1
InChIKeyITLKLLSFURKXDH-LLVKDONJSA-N
MW396.24 g/mol
LogP4.13
Rot. Bonds3

About 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea

1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea (PubChem CID 10294155) has the molecular formula C17H16BrF2N3O and a molecular weight of 396.24 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea
PubChem CID10294155
Molecular FormulaC17H16BrF2N3O
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Name1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H16BrF2N3O/c18-13-3-1-2-4-16(13)22-17(24)21-11-7-8-23(10-11)12-5-6-14(19)15(20)9-12/h1-6,9,11H,7-8,10H2,(H2,21,22,24)/t11-/m1/s1
InChIKeyITLKLLSFURKXDH-LLVKDONJSA-N
XLogP4.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea (CID 10294155) is 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea is O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea?
The InChIKey is ITLKLLSFURKXDH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16BrF2N3O/c18-13-3-1-2-4-16(13)22-17(24)21-11-7-8-23(10-11)12-5-6-14(19)15(20)9-12/h1-6,9,11H,7-8,10H2,(H2,21,22,24)/t11-/m1/s1.
What are the key properties of 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea?
1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea has a molecular weight of 396.24 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 10294155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).