2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

C31H32F5N9O4 — CID 166141076

IUPAC2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3C[C@@H](F)[C@@H](F)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C31H32F5N9O4/c1-3-22-26(41-9-11-42(12-10-41)27(48)25-23(46)5-4-8-37-25)28(49)45-30(39-29(40-45)43-14-19(32)20(33)15-43)44(22)16-24(47)38-21-7-6-18(13-17(21)2)31(34,35)36/h4-8,13,19-20,46H,3,9-12,14-16H2,1-2H3,(H,38,47)/t19-,20+
InChIKeyXIDMBPFVFYKTPV-BGYRXZFFSA-N
MW689.65 g/mol
LogP2.98
Rot. Bonds7

About 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166141076) has the molecular formula C31H32F5N9O4 and a molecular weight of 689.65 g/mol. Its IUPAC name is 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID166141076
Molecular FormulaC31H32F5N9O4
Molecular Weight689.65 g/mol
Exact Mass689.25
IUPAC Name2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3C[C@@H](F)[C@@H](F)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C31H32F5N9O4/c1-3-22-26(41-9-11-42(12-10-41)27(48)25-23(46)5-4-8-37-25)28(49)45-30(39-29(40-45)43-14-19(32)20(33)15-43)44(22)16-24(47)38-21-7-6-18(13-17(21)2)31(34,35)36/h4-8,13,19-20,46H,3,9-12,14-16H2,1-2H3,(H,38,47)/t19-,20+
InChIKeyXIDMBPFVFYKTPV-BGYRXZFFSA-N
XLogP2.98
TPSA141.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.65
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 166141076) is 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3C[C@@H](F)[C@@H](F)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XIDMBPFVFYKTPV-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H32F5N9O4/c1-3-22-26(41-9-11-42(12-10-41)27(48)25-23(46)5-4-8-37-25)28(49)45-30(39-29(40-45)43-14-19(32)20(33)15-43)44(22)16-24(47)38-21-7-6-18(13-17(21)2)31(34,35)36/h4-8,13,19-20,46H,3,9-12,14-16H2,1-2H3,(H,38,47)/t19-,20+.
What are the key properties of 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 689.65 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166141076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).