N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide

C21H24ClF2N5O3 — CID 162721743

IUPACN-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
SMILESCOc1cc(Nc2ccc(C)c(C(=O)N3CC(F)(F)CC[C@@H]3CNC(C)=O)n2)ncc1Cl
InChIInChI=1S/C21H24ClF2N5O3/c1-12-4-5-17(27-18-8-16(32-3)15(22)10-26-18)28-19(12)20(31)29-11-21(23,24)7-6-14(29)9-25-13(2)30/h4-5,8,10,14H,6-7,9,11H2,1-3H3,(H,25,30)(H,26,27,28)/t14-/m1/s1
InChIKeyJDKSZFRAAFSANZ-CQSZACIVSA-N
MW467.90 g/mol
LogP3.57
Rot. Bonds6

About N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide

N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide (PubChem CID 162721743) has the molecular formula C21H24ClF2N5O3 and a molecular weight of 467.90 g/mol. Its IUPAC name is N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
PubChem CID162721743
Molecular FormulaC21H24ClF2N5O3
Molecular Weight467.90 g/mol
Exact Mass467.15
IUPAC NameN-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
SMILESCOc1cc(Nc2ccc(C)c(C(=O)N3CC(F)(F)CC[C@@H]3CNC(C)=O)n2)ncc1Cl
InChIInChI=1S/C21H24ClF2N5O3/c1-12-4-5-17(27-18-8-16(32-3)15(22)10-26-18)28-19(12)20(31)29-11-21(23,24)7-6-14(29)9-25-13(2)30/h4-5,8,10,14H,6-7,9,11H2,1-3H3,(H,25,30)(H,26,27,28)/t14-/m1/s1
InChIKeyJDKSZFRAAFSANZ-CQSZACIVSA-N
XLogP3.57
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide (CID 162721743) is N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide is COc1cc(Nc2ccc(C)c(C(=O)N3CC(F)(F)CC[C@@H]3CNC(C)=O)n2)ncc1Cl.
What is the InChIKey of N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide?
The InChIKey is JDKSZFRAAFSANZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24ClF2N5O3/c1-12-4-5-17(27-18-8-16(32-3)15(22)10-26-18)28-19(12)20(31)29-11-21(23,24)7-6-14(29)9-25-13(2)30/h4-5,8,10,14H,6-7,9,11H2,1-3H3,(H,25,30)(H,26,27,28)/t14-/m1/s1.
What are the key properties of N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide?
N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide has a molecular weight of 467.90 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[6-[(5-chloro-4-methoxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide is sourced from PubChem (CID 162721743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).