N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C31H29BrFN5O3S — CID 77193676

IUPACN-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(Br)cc2)nc(N2CCc3ccccc3C2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H29BrFN5O3S/c32-24-9-7-22(8-10-24)28-18-26(35-31(36-28)37-17-15-21-4-1-2-5-23(21)20-37)19-34-30(39)29-6-3-16-38(29)42(40,41)27-13-11-25(33)12-14-27/h1-2,4-5,7-14,18,29H,3,6,15-17,19-20H2,(H,34,39)
InChIKeyWFGSCBBXILRINF-UHFFFAOYSA-N
MW650.57 g/mol
LogP5.08
Rot. Bonds7

About N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 77193676) has the molecular formula C31H29BrFN5O3S and a molecular weight of 650.57 g/mol. Its IUPAC name is N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID77193676
Molecular FormulaC31H29BrFN5O3S
Molecular Weight650.57 g/mol
Exact Mass649.12
IUPAC NameN-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(Br)cc2)nc(N2CCc3ccccc3C2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H29BrFN5O3S/c32-24-9-7-22(8-10-24)28-18-26(35-31(36-28)37-17-15-21-4-1-2-5-23(21)20-37)19-34-30(39)29-6-3-16-38(29)42(40,41)27-13-11-25(33)12-14-27/h1-2,4-5,7-14,18,29H,3,6,15-17,19-20H2,(H,34,39)
InChIKeyWFGSCBBXILRINF-UHFFFAOYSA-N
XLogP5.08
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 66832690
1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832266
(2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 66832716
N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193869
N-[[6-(2-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 66832276
(2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 66832936
N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193901
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832788
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 75298521
N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193867
(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 139564098

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 77193676) is N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(Br)cc2)nc(N2CCc3ccccc3C2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is WFGSCBBXILRINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrFN5O3S/c32-24-9-7-22(8-10-24)28-18-26(35-31(36-28)37-17-15-21-4-1-2-5-23(21)20-37)19-34-30(39)29-6-3-16-38(29)42(40,41)27-13-11-25(33)12-14-27/h1-2,4-5,7-14,18,29H,3,6,15-17,19-20H2,(H,34,39).
What are the key properties of N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 650.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 77193676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).