1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

C17H16BrF3N4O — CID 10137465

IUPAC1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Br)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m0/s1
InChIKeyJYILLRHXRVTRSH-LBPRGKRZSA-N
MW429.24 g/mol
LogP4.26
Rot. Bonds3

About 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (PubChem CID 10137465) has the molecular formula C17H16BrF3N4O and a molecular weight of 429.24 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
PubChem CID10137465
Molecular FormulaC17H16BrF3N4O
Molecular Weight429.24 g/mol
Exact Mass428.05
IUPAC Name1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Br)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m0/s1
InChIKeyJYILLRHXRVTRSH-LBPRGKRZSA-N
XLogP4.26
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (CID 10137465) is 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is O=C(Nc1ccccc1Br)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The InChIKey is JYILLRHXRVTRSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m0/s1.
What are the key properties of 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea has a molecular weight of 429.24 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 10137465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).