[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C20H21ClF2N8O — CID 130341778

IUPAC[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(Cl)cn2)n1
InChIInChI=1S/C20H21ClF2N8O/c1-12-7-20(22,23)11-30(16(12)10-26-19-24-8-14(21)9-25-19)18(32)17-15(4-3-13(2)29-17)31-27-5-6-28-31/h3-6,8-9,12,16H,7,10-11H2,1-2H3,(H,24,25,26)/t12-,16?/m1/s1
InChIKeyCABHYVMAPNHWQA-ZGTOLYCTSA-N
MW462.89 g/mol
LogP3.01
Rot. Bonds5

About [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 130341778) has the molecular formula C20H21ClF2N8O and a molecular weight of 462.89 g/mol. Its IUPAC name is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID130341778
Molecular FormulaC20H21ClF2N8O
Molecular Weight462.89 g/mol
Exact Mass462.15
IUPAC Name[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(Cl)cn2)n1
InChIInChI=1S/C20H21ClF2N8O/c1-12-7-20(22,23)11-30(16(12)10-26-19-24-8-14(21)9-25-19)18(32)17-15(4-3-13(2)29-17)31-27-5-6-28-31/h3-6,8-9,12,16H,7,10-11H2,1-2H3,(H,24,25,26)/t12-,16?/m1/s1
InChIKeyCABHYVMAPNHWQA-ZGTOLYCTSA-N
XLogP3.01
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 130341778) is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(Cl)cn2)n1.
What is the InChIKey of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is CABHYVMAPNHWQA-ZGTOLYCTSA-N. The full InChI is InChI=1S/C20H21ClF2N8O/c1-12-7-20(22,23)11-30(16(12)10-26-19-24-8-14(21)9-25-19)18(32)17-15(4-3-13(2)29-17)31-27-5-6-28-31/h3-6,8-9,12,16H,7,10-11H2,1-2H3,(H,24,25,26)/t12-,16?/m1/s1.
What are the key properties of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 462.89 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 130341778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).