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

C25H18ClF7N6O4S — CID 134248998

IUPAC(2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-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)c1cc2c(Cl)nccc2o1
InChIInChI=1S/C25H18ClF7N6O4S/c1-11-16(27)6-18(39(11)44(41,42)20-5-14-19(43-20)2-3-34-21(14)26)22(40)36-7-12-4-17(35-10-15(12)24(28,29)30)13-8-37-23(38-9-13)25(31,32)33/h2-5,8-11,16,18H,6-7H2,1H3,(H,36,40)/t11-,16-,18-/m1/s1
InChIKeyADOCVZIQUHXVLT-XNAIMREJSA-N
MW666.96 g/mol
LogP5.18
Rot. Bonds6

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

(2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134248998) has the molecular formula C25H18ClF7N6O4S and a molecular weight of 666.96 g/mol. Its IUPAC name is (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134248998
Molecular FormulaC25H18ClF7N6O4S
Molecular Weight666.96 g/mol
Exact Mass666.07
IUPAC Name(2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-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)c1cc2c(Cl)nccc2o1
InChIInChI=1S/C25H18ClF7N6O4S/c1-11-16(27)6-18(39(11)44(41,42)20-5-14-19(43-20)2-3-34-21(14)26)22(40)36-7-12-4-17(35-10-15(12)24(28,29)30)13-8-37-23(38-9-13)25(31,32)33/h2-5,8-11,16,18H,6-7H2,1H3,(H,36,40)/t11-,16-,18-/m1/s1
InChIKeyADOCVZIQUHXVLT-XNAIMREJSA-N
XLogP5.18
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.96
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-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 (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134248998) is (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-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)c1cc2c(Cl)nccc2o1.
What is the InChIKey of (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ADOCVZIQUHXVLT-XNAIMREJSA-N. The full InChI is InChI=1S/C25H18ClF7N6O4S/c1-11-16(27)6-18(39(11)44(41,42)20-5-14-19(43-20)2-3-34-21(14)26)22(40)36-7-12-4-17(35-10-15(12)24(28,29)30)13-8-37-23(38-9-13)25(31,32)33/h2-5,8-11,16,18H,6-7H2,1H3,(H,36,40)/t11-,16-,18-/m1/s1.
What are the key properties of (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 666.96 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134248998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).