1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide

C30H33F2N5O4S — CID 118412660

IUPAC1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1S(=O)(=O)c1cc(Nc2ccc(F)cc2C)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H33F2N5O4S/c1-19-16-23(32)9-10-25(19)35-26-17-28(42(40,41)37-13-3-4-27(37)29(38)33-2)34-18-24(26)30(39)36-14-11-21(12-15-36)20-5-7-22(31)8-6-20/h5-10,16-18,21,27H,3-4,11-15H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyFRQOVMAKDFFGPO-UHFFFAOYSA-N
MW597.69 g/mol
LogP4.33
Rot. Bonds7

About 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide

1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 118412660) has the molecular formula C30H33F2N5O4S and a molecular weight of 597.69 g/mol. Its IUPAC name is 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID118412660
Molecular FormulaC30H33F2N5O4S
Molecular Weight597.69 g/mol
Exact Mass597.22
IUPAC Name1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1S(=O)(=O)c1cc(Nc2ccc(F)cc2C)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H33F2N5O4S/c1-19-16-23(32)9-10-25(19)35-26-17-28(42(40,41)37-13-3-4-27(37)29(38)33-2)34-18-24(26)30(39)36-14-11-21(12-15-36)20-5-7-22(31)8-6-20/h5-10,16-18,21,27H,3-4,11-15H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyFRQOVMAKDFFGPO-UHFFFAOYSA-N
XLogP4.33
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide (CID 118412660) is 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1S(=O)(=O)c1cc(Nc2ccc(F)cc2C)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is FRQOVMAKDFFGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O4S/c1-19-16-23(32)9-10-25(19)35-26-17-28(42(40,41)37-13-3-4-27(37)29(38)33-2)34-18-24(26)30(39)36-14-11-21(12-15-36)20-5-7-22(31)8-6-20/h5-10,16-18,21,27H,3-4,11-15H2,1-2H3,(H,33,38)(H,34,35).
What are the key properties of 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide?
1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118412660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).