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

C18H19BrClF2N5O — CID 130298587

IUPAC(3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(Cl)cn2)n1
InChIInChI=1S/C18H19BrClF2N5O/c1-10-5-18(21,22)9-27(16(28)15-13(19)4-3-11(2)26-15)14(10)8-25-17-23-6-12(20)7-24-17/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,23,24,25)/t10-,14-/m1/s1
InChIKeyWSKRNEYFHIWGHU-QMTHXVAHSA-N
MW474.74 g/mol
LogP4.19
Rot. Bonds4

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

(3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone (PubChem CID 130298587) has the molecular formula C18H19BrClF2N5O and a molecular weight of 474.74 g/mol. Its IUPAC name is (3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
PubChem CID130298587
Molecular FormulaC18H19BrClF2N5O
Molecular Weight474.74 g/mol
Exact Mass473.04
IUPAC Name(3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(Cl)cn2)n1
InChIInChI=1S/C18H19BrClF2N5O/c1-10-5-18(21,22)9-27(16(28)15-13(19)4-3-11(2)26-15)14(10)8-25-17-23-6-12(20)7-24-17/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,23,24,25)/t10-,14-/m1/s1
InChIKeyWSKRNEYFHIWGHU-QMTHXVAHSA-N
XLogP4.19
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341764
[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
CID 130342242
[(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
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 130341769
[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 130298645
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 147249902
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone
CID 153267631
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 138624096
(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 167042438
benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
CID 130342154
[(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
CID 167042756
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(4-methylpyrimidin-2-yl)pyrazol-3-yl]methanone
CID 130298671

Frequently Asked Questions

What is the IUPAC name of (3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone?
The IUPAC name of (3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone (CID 130298587) is (3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(Cl)cn2)n1.
What is the InChIKey of (3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone?
The InChIKey is WSKRNEYFHIWGHU-QMTHXVAHSA-N. The full InChI is InChI=1S/C18H19BrClF2N5O/c1-10-5-18(21,22)9-27(16(28)15-13(19)4-3-11(2)26-15)14(10)8-25-17-23-6-12(20)7-24-17/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,23,24,25)/t10-,14-/m1/s1.
What are the key properties of (3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone?
(3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone has a molecular weight of 474.74 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 130298587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).