(2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C25H19F7N6O4S — CID 134257291

IUPAC(2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2cnccc2o1
InChIInChI=1S/C25H19F7N6O4S/c1-12-17(26)6-19(38(12)43(40,41)21-5-14-7-33-3-2-20(14)42-21)22(39)35-8-13-4-18(34-11-16(13)24(27,28)29)15-9-36-23(37-10-15)25(30,31)32/h2-5,7,9-12,17,19H,6,8H2,1H3,(H,35,39)/t12-,17+,19-/m0/s1
InChIKeyQKGABEZHXHMEBY-WILYLXEWSA-N
MW632.52 g/mol
LogP4.52
Rot. Bonds6

About (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134257291) has the molecular formula C25H19F7N6O4S and a molecular weight of 632.52 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134257291
Molecular FormulaC25H19F7N6O4S
Molecular Weight632.52 g/mol
Exact Mass632.11
IUPAC Name(2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2cnccc2o1
InChIInChI=1S/C25H19F7N6O4S/c1-12-17(26)6-19(38(12)43(40,41)21-5-14-7-33-3-2-20(14)42-21)22(39)35-8-13-4-18(34-11-16(13)24(27,28)29)15-9-36-23(37-10-15)25(30,31)32/h2-5,7,9-12,17,19H,6,8H2,1H3,(H,35,39)/t12-,17+,19-/m0/s1
InChIKeyQKGABEZHXHMEBY-WILYLXEWSA-N
XLogP4.52
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134257291) is (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2cnccc2o1.
What is the InChIKey of (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QKGABEZHXHMEBY-WILYLXEWSA-N. The full InChI is InChI=1S/C25H19F7N6O4S/c1-12-17(26)6-19(38(12)43(40,41)21-5-14-7-33-3-2-20(14)42-21)22(39)35-8-13-4-18(34-11-16(13)24(27,28)29)15-9-36-23(37-10-15)25(30,31)32/h2-5,7,9-12,17,19H,6,8H2,1H3,(H,35,39)/t12-,17+,19-/m0/s1.
What are the key properties of (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 632.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-fluoro-1-furo[3,2-c]pyridin-2-ylsulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134257291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).