(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

C33H30ClF5N6O3S — CID 87173062

IUPAC(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
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C33H30ClF5N6O3S/c34-23-11-12-30(26(36)18-23)49(47,48)45-13-3-6-29(45)31(46)40-20-24-19-27(21-7-9-22(10-8-21)33(37,38)39)42-32(41-24)44-16-14-43(15-17-44)28-5-2-1-4-25(28)35/h1-2,4-5,7-12,18-19,29H,3,6,13-17,20H2,(H,40,46)/t29-/m0/s1
InChIKeyZVWYBOAKZXCSMN-LJAQVGFWSA-N
MW721.15 g/mol
LogP5.89
Rot. Bonds8

About (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

(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 (PubChem CID 87173062) has the molecular formula C33H30ClF5N6O3S and a molecular weight of 721.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87173062
Molecular FormulaC33H30ClF5N6O3S
Molecular Weight721.15 g/mol
Exact Mass720.17
IUPAC Name(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
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C33H30ClF5N6O3S/c34-23-11-12-30(26(36)18-23)49(47,48)45-13-3-6-29(45)31(46)40-20-24-19-27(21-7-9-22(10-8-21)33(37,38)39)42-32(41-24)44-16-14-43(15-17-44)28-5-2-1-4-25(28)35/h1-2,4-5,7-12,18-19,29H,3,6,13-17,20H2,(H,40,46)/t29-/m0/s1
InChIKeyZVWYBOAKZXCSMN-LJAQVGFWSA-N
XLogP5.89
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.15
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of (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?
The InChIKey is ZVWYBOAKZXCSMN-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H30ClF5N6O3S/c34-23-11-12-30(26(36)18-23)49(47,48)45-13-3-6-29(45)31(46)40-20-24-19-27(21-7-9-22(10-8-21)33(37,38)39)42-32(41-24)44-16-14-43(15-17-44)28-5-2-1-4-25(28)35/h1-2,4-5,7-12,18-19,29H,3,6,13-17,20H2,(H,40,46)/t29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 721.15 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87173062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).