1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride

C21H20BrClF3N5O — CID 44536953

IUPAC1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride
SMILESCc1nccc2c(NC(=O)N[C@@H]3CCN(c4ncc(C(F)(F)F)cc4Br)C3)cccc12.Cl
InChIInChI=1S/C21H19BrF3N5O.ClH/c1-12-15-3-2-4-18(16(15)5-7-26-12)29-20(31)28-14-6-8-30(11-14)19-17(22)9-13(10-27-19)21(23,24)25;/h2-5,7,9-10,14H,6,8,11H2,1H3,(H2,28,29,31);1H/t14-;/m1./s1
InChIKeyRVLWHMDUNFNPMB-PFEQFJNWSA-N
MW530.78 g/mol
LogP5.54
Rot. Bonds3

About 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride

1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride (PubChem CID 44536953) has the molecular formula C21H20BrClF3N5O and a molecular weight of 530.78 g/mol. Its IUPAC name is 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride
PubChem CID44536953
Molecular FormulaC21H20BrClF3N5O
Molecular Weight530.78 g/mol
Exact Mass529.05
IUPAC Name1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride
SMILESCc1nccc2c(NC(=O)N[C@@H]3CCN(c4ncc(C(F)(F)F)cc4Br)C3)cccc12.Cl
InChIInChI=1S/C21H19BrF3N5O.ClH/c1-12-15-3-2-4-18(16(15)5-7-26-12)29-20(31)28-14-6-8-30(11-14)19-17(22)9-13(10-27-19)21(23,24)25;/h2-5,7,9-10,14H,6,8,11H2,1H3,(H2,28,29,31);1H/t14-;/m1./s1
InChIKeyRVLWHMDUNFNPMB-PFEQFJNWSA-N
XLogP5.54
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride?
The IUPAC name of 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride (CID 44536953) is 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride.
What is the SMILES notation for 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride?
The canonical SMILES for 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride is Cc1nccc2c(NC(=O)N[C@@H]3CCN(c4ncc(C(F)(F)F)cc4Br)C3)cccc12.Cl.
What is the InChIKey of 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride?
The InChIKey is RVLWHMDUNFNPMB-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H19BrF3N5O.ClH/c1-12-15-3-2-4-18(16(15)5-7-26-12)29-20(31)28-14-6-8-30(11-14)19-17(22)9-13(10-27-19)21(23,24)25;/h2-5,7,9-10,14H,6,8,11H2,1H3,(H2,28,29,31);1H/t14-;/m1./s1.
What are the key properties of 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride?
1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride has a molecular weight of 530.78 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(1-methylisoquinolin-5-yl)urea;hydrochloride is sourced from PubChem (CID 44536953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).