(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C33H30F4N6O3S — CID 90911385

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(NCCc2c[nH]c3ccccc23)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C33H30F4N6O3S/c34-24-11-13-26(14-12-24)47(45,46)43-17-3-6-30(43)31(44)40-20-25-18-29(21-7-9-23(10-8-21)33(35,36)37)42-32(41-25)38-16-15-22-19-39-28-5-2-1-4-27(22)28/h1-2,4-5,7-14,18-19,30,39H,3,6,15-17,20H2,(H,40,44)(H,38,41,42)/t30-/m0/s1
InChIKeyQBBWHMJHVRITPU-PMERELPUSA-N
MW666.70 g/mol
LogP5.91
Rot. Bonds10

About (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 90911385) has the molecular formula C33H30F4N6O3S and a molecular weight of 666.70 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID90911385
Molecular FormulaC33H30F4N6O3S
Molecular Weight666.70 g/mol
Exact Mass666.20
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(NCCc2c[nH]c3ccccc23)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C33H30F4N6O3S/c34-24-11-13-26(14-12-24)47(45,46)43-17-3-6-30(43)31(44)40-20-25-18-29(21-7-9-23(10-8-21)33(35,36)37)42-32(41-25)38-16-15-22-19-39-28-5-2-1-4-27(22)28/h1-2,4-5,7-14,18-19,30,39H,3,6,15-17,20H2,(H,40,44)(H,38,41,42)/t30-/m0/s1
InChIKeyQBBWHMJHVRITPU-PMERELPUSA-N
XLogP5.91
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 90911385) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(NCCc2c[nH]c3ccccc23)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QBBWHMJHVRITPU-PMERELPUSA-N. The full InChI is InChI=1S/C33H30F4N6O3S/c34-24-11-13-26(14-12-24)47(45,46)43-17-3-6-30(43)31(44)40-20-25-18-29(21-7-9-23(10-8-21)33(35,36)37)42-32(41-25)38-16-15-22-19-39-28-5-2-1-4-27(22)28/h1-2,4-5,7-14,18-19,30,39H,3,6,15-17,20H2,(H,40,44)(H,38,41,42)/t30-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 666.70 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-(1H-indol-3-yl)ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90911385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).