(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C27H25BrF5N5O3S — CID 137409548

IUPAC(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](CF)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25BrF5N5O3S/c1-14-16(10-29)8-22(38(14)42(40,41)20-6-4-18(30)5-7-20)25(39)34-13-19-9-21(23(28)24(37-19)15-2-3-15)17-11-35-26(36-12-17)27(31,32)33/h4-7,9,11-12,14-16,22H,2-3,8,10,13H2,1H3,(H,34,39)/t14-,16-,22-/m0/s1
InChIKeyINPRFILOTKNPOQ-DDVAMESESA-N
MW674.49 g/mol
LogP5.39
Rot. Bonds8

About (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 137409548) has the molecular formula C27H25BrF5N5O3S and a molecular weight of 674.49 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID137409548
Molecular FormulaC27H25BrF5N5O3S
Molecular Weight674.49 g/mol
Exact Mass673.08
IUPAC Name(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](CF)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25BrF5N5O3S/c1-14-16(10-29)8-22(38(14)42(40,41)20-6-4-18(30)5-7-20)25(39)34-13-19-9-21(23(28)24(37-19)15-2-3-15)17-11-35-26(36-12-17)27(31,32)33/h4-7,9,11-12,14-16,22H,2-3,8,10,13H2,1H3,(H,34,39)/t14-,16-,22-/m0/s1
InChIKeyINPRFILOTKNPOQ-DDVAMESESA-N
XLogP5.39
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.49
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 137409548) is (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](CF)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is INPRFILOTKNPOQ-DDVAMESESA-N. The full InChI is InChI=1S/C27H25BrF5N5O3S/c1-14-16(10-29)8-22(38(14)42(40,41)20-6-4-18(30)5-7-20)25(39)34-13-19-9-21(23(28)24(37-19)15-2-3-15)17-11-35-26(36-12-17)27(31,32)33/h4-7,9,11-12,14-16,22H,2-3,8,10,13H2,1H3,(H,34,39)/t14-,16-,22-/m0/s1.
What are the key properties of (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 674.49 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 137409548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).