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

C31H28F6N5O3S+ — CID 90706789

IUPAC(2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CC(F)(F)C[N+]1(C(=O)NCc1cc(NCc2ccncc2)nc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H27F6N5O3S/c1-20-16-30(33,34)19-42(20,46(44,45)26-8-6-25(32)7-9-26)29(43)40-18-22-14-27(23-2-4-24(5-3-23)31(35,36)37)41-28(15-22)39-17-21-10-12-38-13-11-21/h2-15,20H,16-19H2,1H3,(H-,39,40,41,43)/p+1/t20-,42?/m1/s1
InChIKeyRTMNFAJOYHUNSF-QPOQTVOPSA-O
MW664.65 g/mol
LogP6.76
Rot. Bonds8

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

(2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 90706789) has the molecular formula C31H28F6N5O3S+ and a molecular weight of 664.65 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide
PubChem CID90706789
Molecular FormulaC31H28F6N5O3S+
Molecular Weight664.65 g/mol
Exact Mass664.18
IUPAC Name(2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CC(F)(F)C[N+]1(C(=O)NCc1cc(NCc2ccncc2)nc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H27F6N5O3S/c1-20-16-30(33,34)19-42(20,46(44,45)26-8-6-25(32)7-9-26)29(43)40-18-22-14-27(23-2-4-24(5-3-23)31(35,36)37)41-28(15-22)39-17-21-10-12-38-13-11-21/h2-15,20H,16-19H2,1H3,(H-,39,40,41,43)/p+1/t20-,42?/m1/s1
InChIKeyRTMNFAJOYHUNSF-QPOQTVOPSA-O
XLogP6.76
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.65
LogP ≤ 56.76
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 (2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide (CID 90706789) is (2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CC(F)(F)C[N+]1(C(=O)NCc1cc(NCc2ccncc2)nc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is RTMNFAJOYHUNSF-QPOQTVOPSA-O. The full InChI is InChI=1S/C31H27F6N5O3S/c1-20-16-30(33,34)19-42(20,46(44,45)26-8-6-25(32)7-9-26)29(43)40-18-22-14-27(23-2-4-24(5-3-23)31(35,36)37)41-28(15-22)39-17-21-10-12-38-13-11-21/h2-15,20H,16-19H2,1H3,(H-,39,40,41,43)/p+1/t20-,42?/m1/s1.
What are the key properties of (2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide?
(2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 664.65 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[2-(pyridin-4-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 90706789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).