2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one

C23H26F5N7O2 — CID 145351524

IUPAC2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one
SMILESC/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(C(F)(F)F)c(OC)n1)c1ccccn1
InChIInChI=1S/C23H26F5N7O2/c1-13-8-22(24,25)12-35(20(36)18(29)14(9-30-2)16-6-4-5-7-31-16)17(13)11-33-21-32-10-15(23(26,27)28)19(34-21)37-3/h4-7,9-10,13,17H,8,11-12,29H2,1-3H3,(H,32,33,34)/b18-14?,30-9+/t13-,17?/m1/s1
InChIKeyGCYAPAJRZOIOIR-GDBZRKQTSA-N
MW527.50 g/mol
LogP3.25
Rot. Bonds7

About 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one

2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one (PubChem CID 145351524) has the molecular formula C23H26F5N7O2 and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one
PubChem CID145351524
Molecular FormulaC23H26F5N7O2
Molecular Weight527.50 g/mol
Exact Mass527.21
IUPAC Name2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one
SMILESC/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(C(F)(F)F)c(OC)n1)c1ccccn1
InChIInChI=1S/C23H26F5N7O2/c1-13-8-22(24,25)12-35(20(36)18(29)14(9-30-2)16-6-4-5-7-31-16)17(13)11-33-21-32-10-15(23(26,27)28)19(34-21)37-3/h4-7,9-10,13,17H,8,11-12,29H2,1-3H3,(H,32,33,34)/b18-14?,30-9+/t13-,17?/m1/s1
InChIKeyGCYAPAJRZOIOIR-GDBZRKQTSA-N
XLogP3.25
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one?
The IUPAC name of 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one (CID 145351524) is 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one.
What is the SMILES notation for 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one?
The canonical SMILES for 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one is C/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(C(F)(F)F)c(OC)n1)c1ccccn1.
What is the InChIKey of 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one?
The InChIKey is GCYAPAJRZOIOIR-GDBZRKQTSA-N. The full InChI is InChI=1S/C23H26F5N7O2/c1-13-8-22(24,25)12-35(20(36)18(29)14(9-30-2)16-6-4-5-7-31-16)17(13)11-33-21-32-10-15(23(26,27)28)19(34-21)37-3/h4-7,9-10,13,17H,8,11-12,29H2,1-3H3,(H,32,33,34)/b18-14?,30-9+/t13-,17?/m1/s1.
What are the key properties of 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one?
2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one has a molecular weight of 527.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R)-5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-4-methylimino-3-pyridin-2-ylbut-2-en-1-one is sourced from PubChem (CID 145351524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).