(2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide

C30H28F4N5O3S+ — CID 87173147

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(Cc1cc(NCc2ccccn2)nc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H27F4N5O3S/c31-23-10-12-25(13-11-23)43(41,42)39(15-3-5-27(39)29(35)40)19-20-16-26(21-6-8-22(9-7-21)30(32,33)34)38-28(17-20)37-18-24-4-1-2-14-36-24/h1-2,4,6-14,16-17,27H,3,5,15,18-19H2,(H2-,35,37,38,40)/p+1/t27-,39?/m0/s1
InChIKeySVRNKDJYFNTEJQ-AMMNVMIRSA-O
MW614.65 g/mol
LogP5.27
Rot. Bonds9

About (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 87173147) has the molecular formula C30H28F4N5O3S+ and a molecular weight of 614.65 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
PubChem CID87173147
Molecular FormulaC30H28F4N5O3S+
Molecular Weight614.65 g/mol
Exact Mass614.18
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(Cc1cc(NCc2ccccn2)nc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H27F4N5O3S/c31-23-10-12-25(13-11-23)43(41,42)39(15-3-5-27(39)29(35)40)19-20-16-26(21-6-8-22(9-7-21)30(32,33)34)38-28(17-20)37-18-24-4-1-2-14-36-24/h1-2,4,6-14,16-17,27H,3,5,15,18-19H2,(H2-,35,37,38,40)/p+1/t27-,39?/m0/s1
InChIKeySVRNKDJYFNTEJQ-AMMNVMIRSA-O
XLogP5.27
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide (CID 87173147) is (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide is NC(=O)[C@@H]1CCC[N+]1(Cc1cc(NCc2ccccn2)nc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?
The InChIKey is SVRNKDJYFNTEJQ-AMMNVMIRSA-O. The full InChI is InChI=1S/C30H27F4N5O3S/c31-23-10-12-25(13-11-23)43(41,42)39(15-3-5-27(39)29(35)40)19-20-16-26(21-6-8-22(9-7-21)30(32,33)34)38-28(17-20)37-18-24-4-1-2-14-36-24/h1-2,4,6-14,16-17,27H,3,5,15,18-19H2,(H2-,35,37,38,40)/p+1/t27-,39?/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 614.65 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-1-[[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87173147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).