(2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C32H31F3N6O3S — CID 66832716

IUPAC(2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cccc(F)c2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C32H31F3N6O3S/c33-23-10-12-26(13-11-23)45(43,44)41-14-4-9-30(41)31(42)36-21-25-20-28(22-5-3-6-24(34)19-22)38-32(37-25)40-17-15-39(16-18-40)29-8-2-1-7-27(29)35/h1-3,5-8,10-13,19-20,30H,4,9,14-18,21H2,(H,36,42)/t30-/m0/s1
InChIKeyBIRGMBJLHKYGGY-PMERELPUSA-N
MW636.70 g/mol
LogP4.36
Rot. Bonds8

About (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 66832716) has the molecular formula C32H31F3N6O3S and a molecular weight of 636.70 g/mol. Its IUPAC name is (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID66832716
Molecular FormulaC32H31F3N6O3S
Molecular Weight636.70 g/mol
Exact Mass636.21
IUPAC Name(2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cccc(F)c2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C32H31F3N6O3S/c33-23-10-12-26(13-11-23)45(43,44)41-14-4-9-30(41)31(42)36-21-25-20-28(22-5-3-6-24(34)19-22)38-32(37-25)40-17-15-39(16-18-40)29-8-2-1-7-27(29)35/h1-3,5-8,10-13,19-20,30H,4,9,14-18,21H2,(H,36,42)/t30-/m0/s1
InChIKeyBIRGMBJLHKYGGY-PMERELPUSA-N
XLogP4.36
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193869
(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
N-[[6-(2-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 66832276
3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159033064
(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
(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-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 87173028
N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 91216457
(2S)-1-(4-chloro-2-fluorophenyl)sulfonyl-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 87173062
N-[[6-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193676

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 66832716) is (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cccc(F)c2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is BIRGMBJLHKYGGY-PMERELPUSA-N. The full InChI is InChI=1S/C32H31F3N6O3S/c33-23-10-12-26(13-11-23)45(43,44)41-14-4-9-30(41)31(42)36-21-25-20-28(22-5-3-6-24(34)19-22)38-32(37-25)40-17-15-39(16-18-40)29-8-2-1-7-27(29)35/h1-3,5-8,10-13,19-20,30H,4,9,14-18,21H2,(H,36,42)/t30-/m0/s1.
What are the key properties of (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 636.70 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 66832716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).