[(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

C21H22F4N8O — CID 145351476

IUPAC[(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESCC1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1CNc1ncc(C(F)F)cn1
InChIInChI=1S/C21H22F4N8O/c1-12-6-21(24,25)11-33(15(12)9-30-20-28-7-13(8-29-20)17(22)23)19(34)16-14(10-32(2)31-16)18-26-4-3-5-27-18/h3-5,7-8,10,12,15,17H,6,9,11H2,1-2H3,(H,28,29,30)/t12?,15-/m1/s1
InChIKeyFEJPKKWJSBXMDY-WPZCJLIBSA-N
MW478.45 g/mol
LogP3.20
Rot. Bonds6

About [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

[(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 145351476) has the molecular formula C21H22F4N8O and a molecular weight of 478.45 g/mol. Its IUPAC name is [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
PubChem CID145351476
Molecular FormulaC21H22F4N8O
Molecular Weight478.45 g/mol
Exact Mass478.19
IUPAC Name[(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESCC1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1CNc1ncc(C(F)F)cn1
InChIInChI=1S/C21H22F4N8O/c1-12-6-21(24,25)11-33(15(12)9-30-20-28-7-13(8-29-20)17(22)23)19(34)16-14(10-32(2)31-16)18-26-4-3-5-27-18/h3-5,7-8,10,12,15,17H,6,9,11H2,1-2H3,(H,28,29,30)/t12?,15-/m1/s1
InChIKeyFEJPKKWJSBXMDY-WPZCJLIBSA-N
XLogP3.20
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 145351476) is [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is CC1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1CNc1ncc(C(F)F)cn1.
What is the InChIKey of [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The InChIKey is FEJPKKWJSBXMDY-WPZCJLIBSA-N. The full InChI is InChI=1S/C21H22F4N8O/c1-12-6-21(24,25)11-33(15(12)9-30-20-28-7-13(8-29-20)17(22)23)19(34)16-14(10-32(2)31-16)18-26-4-3-5-27-18/h3-5,7-8,10,12,15,17H,6,9,11H2,1-2H3,(H,28,29,30)/t12?,15-/m1/s1.
What are the key properties of [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
[(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 478.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[[5-(difluoromethyl)pyrimidin-2-yl]amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 145351476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).