N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide

C26H27F4IN4O4S — CID 89318309

IUPACN-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide
SMILESCc1cc([C@@H](CI)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCC[C@@H]4CO)c3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C26H27F4IN4O4S/c1-14-8-17(19(27)10-21(14)34-40(2,38)39)22(12-31)33-25(37)15-5-6-20-18(9-15)23(11-24(32-20)26(28,29)30)35-7-3-4-16(35)13-36/h5-6,8-11,16,22,34,36H,3-4,7,12-13H2,1-2H3,(H,33,37)/t16-,22-/m1/s1
InChIKeyAUBWTNKICUGMBW-OPAMFIHVSA-N
MW694.49 g/mol
LogP4.94
Rot. Bonds8

About N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide

N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide (PubChem CID 89318309) has the molecular formula C26H27F4IN4O4S and a molecular weight of 694.49 g/mol. Its IUPAC name is N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide
PubChem CID89318309
Molecular FormulaC26H27F4IN4O4S
Molecular Weight694.49 g/mol
Exact Mass694.07
IUPAC NameN-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide
SMILESCc1cc([C@@H](CI)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCC[C@@H]4CO)c3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C26H27F4IN4O4S/c1-14-8-17(19(27)10-21(14)34-40(2,38)39)22(12-31)33-25(37)15-5-6-20-18(9-15)23(11-24(32-20)26(28,29)30)35-7-3-4-16(35)13-36/h5-6,8-11,16,22,34,36H,3-4,7,12-13H2,1-2H3,(H,33,37)/t16-,22-/m1/s1
InChIKeyAUBWTNKICUGMBW-OPAMFIHVSA-N
XLogP4.94
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.49
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide?
The IUPAC name of N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide (CID 89318309) is N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide is Cc1cc([C@@H](CI)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCC[C@@H]4CO)c3c2)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide?
The InChIKey is AUBWTNKICUGMBW-OPAMFIHVSA-N. The full InChI is InChI=1S/C26H27F4IN4O4S/c1-14-8-17(19(27)10-21(14)34-40(2,38)39)22(12-31)33-25(37)15-5-6-20-18(9-15)23(11-24(32-20)26(28,29)30)35-7-3-4-16(35)13-36/h5-6,8-11,16,22,34,36H,3-4,7,12-13H2,1-2H3,(H,33,37)/t16-,22-/m1/s1.
What are the key properties of N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide?
N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide has a molecular weight of 694.49 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide is sourced from PubChem (CID 89318309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).