[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone

C22H22F5N5O — CID 166047564

IUPAC[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone
SMILESCC#Cc1ccc(C)nc1C(=O)N1CC(F)(F)CC(C)[C@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F5N5O/c1-4-5-15-7-6-14(3)31-18(15)19(33)32-12-21(23,24)8-13(2)17(32)11-30-20-28-9-16(10-29-20)22(25,26)27/h6-7,9-10,13,17H,8,11-12H2,1-3H3,(H,28,29,30)/t13?,17-/m1/s1
InChIKeyNMOABZGQUQGDCO-LRHAYUFXSA-N
MW467.44 g/mol
LogP4.17
Rot. Bonds4

About [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone

[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone (PubChem CID 166047564) has the molecular formula C22H22F5N5O and a molecular weight of 467.44 g/mol. Its IUPAC name is [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone
PubChem CID166047564
Molecular FormulaC22H22F5N5O
Molecular Weight467.44 g/mol
Exact Mass467.17
IUPAC Name[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone
SMILESCC#Cc1ccc(C)nc1C(=O)N1CC(F)(F)CC(C)[C@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F5N5O/c1-4-5-15-7-6-14(3)31-18(15)19(33)32-12-21(23,24)8-13(2)17(32)11-30-20-28-9-16(10-29-20)22(25,26)27/h6-7,9-10,13,17H,8,11-12H2,1-3H3,(H,28,29,30)/t13?,17-/m1/s1
InChIKeyNMOABZGQUQGDCO-LRHAYUFXSA-N
XLogP4.17
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone?
The IUPAC name of [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone (CID 166047564) is [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone.
What is the SMILES notation for [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone?
The canonical SMILES for [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone is CC#Cc1ccc(C)nc1C(=O)N1CC(F)(F)CC(C)[C@H]1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone?
The InChIKey is NMOABZGQUQGDCO-LRHAYUFXSA-N. The full InChI is InChI=1S/C22H22F5N5O/c1-4-5-15-7-6-14(3)31-18(15)19(33)32-12-21(23,24)8-13(2)17(32)11-30-20-28-9-16(10-29-20)22(25,26)27/h6-7,9-10,13,17H,8,11-12H2,1-3H3,(H,28,29,30)/t13?,17-/m1/s1.
What are the key properties of [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone?
[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone has a molecular weight of 467.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone is sourced from PubChem (CID 166047564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).