(2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide

C23H26F4N4O3S — CID 118019996

IUPAC(2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc(N3CCC(F)(F)CC3)c(F)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H26F4N4O3S/c1-15-10-21(31(14-15)35(33,34)18-4-2-16(24)3-5-18)22(32)29-12-17-11-20(19(25)13-28-17)30-8-6-23(26,27)7-9-30/h2-5,11,13,15,21H,6-10,12,14H2,1H3,(H,29,32)/t15-,21+/m1/s1
InChIKeyIGTDVOZMJUQYRK-VFNWGFHPSA-N
MW514.55 g/mol
LogP3.31
Rot. Bonds6

About (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide (PubChem CID 118019996) has the molecular formula C23H26F4N4O3S and a molecular weight of 514.55 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
PubChem CID118019996
Molecular FormulaC23H26F4N4O3S
Molecular Weight514.55 g/mol
Exact Mass514.17
IUPAC Name(2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc(N3CCC(F)(F)CC3)c(F)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H26F4N4O3S/c1-15-10-21(31(14-15)35(33,34)18-4-2-16(24)3-5-18)22(32)29-12-17-11-20(19(25)13-28-17)30-8-6-23(26,27)7-9-30/h2-5,11,13,15,21H,6-10,12,14H2,1H3,(H,29,32)/t15-,21+/m1/s1
InChIKeyIGTDVOZMJUQYRK-VFNWGFHPSA-N
XLogP3.31
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide (CID 118019996) is (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2cc(N3CCC(F)(F)CC3)c(F)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The InChIKey is IGTDVOZMJUQYRK-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H26F4N4O3S/c1-15-10-21(31(14-15)35(33,34)18-4-2-16(24)3-5-18)22(32)29-12-17-11-20(19(25)13-28-17)30-8-6-23(26,27)7-9-30/h2-5,11,13,15,21H,6-10,12,14H2,1H3,(H,29,32)/t15-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).