2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one

C22H25F5N8O — CID 174004179

IUPAC2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one
SMILESC/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(C(F)(F)F)cn1)c1ncc(C)cn1
InChIInChI=1S/C22H25F5N8O/c1-12-5-30-18(31-6-12)15(9-29-3)17(28)19(36)35-11-21(23,24)4-13(2)16(35)10-34-20-32-7-14(8-33-20)22(25,26)27/h5-9,13,16H,4,10-11,28H2,1-3H3,(H,32,33,34)/b17-15?,29-9+/t13-,16?/m1/s1
InChIKeyAIVMOWKUSNQZEE-SPVQVSNFSA-N
MW512.49 g/mol
LogP2.95
Rot. Bonds6

About 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one

2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one (PubChem CID 174004179) has the molecular formula C22H25F5N8O and a molecular weight of 512.49 g/mol. Its IUPAC name is 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one
PubChem CID174004179
Molecular FormulaC22H25F5N8O
Molecular Weight512.49 g/mol
Exact Mass512.21
IUPAC Name2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one
SMILESC/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(C(F)(F)F)cn1)c1ncc(C)cn1
InChIInChI=1S/C22H25F5N8O/c1-12-5-30-18(31-6-12)15(9-29-3)17(28)19(36)35-11-21(23,24)4-13(2)16(35)10-34-20-32-7-14(8-33-20)22(25,26)27/h5-9,13,16H,4,10-11,28H2,1-3H3,(H,32,33,34)/b17-15?,29-9+/t13-,16?/m1/s1
InChIKeyAIVMOWKUSNQZEE-SPVQVSNFSA-N
XLogP2.95
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 52.95
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-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one?
The IUPAC name of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one (CID 174004179) is 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one.
What is the SMILES notation for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one?
The canonical SMILES for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-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)cn1)c1ncc(C)cn1.
What is the InChIKey of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one?
The InChIKey is AIVMOWKUSNQZEE-SPVQVSNFSA-N. The full InChI is InChI=1S/C22H25F5N8O/c1-12-5-30-18(31-6-12)15(9-29-3)17(28)19(36)35-11-21(23,24)4-13(2)16(35)10-34-20-32-7-14(8-33-20)22(25,26)27/h5-9,13,16H,4,10-11,28H2,1-3H3,(H,32,33,34)/b17-15?,29-9+/t13-,16?/m1/s1.
What are the key properties of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one?
2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one has a molecular weight of 512.49 g/mol, XLogP of 2.95, 6 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-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(5-methylpyrimidin-2-yl)but-2-en-1-one is sourced from PubChem (CID 174004179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).