2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide

C26H32ClN5O3 — CID 56965995

IUPAC2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide
SMILESCNC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C26H32ClN5O3/c1-16-12-18(4-5-21(16)27)15-31-10-8-20(9-11-31)32-22(6-7-24(32)33)26(35)30-23-14-19(25(34)28-3)13-17(2)29-23/h4-5,12-14,20,22H,6-11,15H2,1-3H3,(H,28,34)(H,29,30,35)/t22-/m1/s1
InChIKeyDRTNQHBPTOBJJH-JOCHJYFZSA-N
MW498.03 g/mol
LogP3.31
Rot. Bonds6

About 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide (PubChem CID 56965995) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide
PubChem CID56965995
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Name2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide
SMILESCNC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C26H32ClN5O3/c1-16-12-18(4-5-21(16)27)15-31-10-8-20(9-11-31)32-22(6-7-24(32)33)26(35)30-23-14-19(25(34)28-3)13-17(2)29-23/h4-5,12-14,20,22H,6-11,15H2,1-3H3,(H,28,34)(H,29,30,35)/t22-/m1/s1
InChIKeyDRTNQHBPTOBJJH-JOCHJYFZSA-N
XLogP3.31
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide?
The IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide (CID 56965995) is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide?
The canonical SMILES for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide is CNC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1.
What is the InChIKey of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide?
The InChIKey is DRTNQHBPTOBJJH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-16-12-18(4-5-21(16)27)15-31-10-8-20(9-11-31)32-22(6-7-24(32)33)26(35)30-23-14-19(25(34)28-3)13-17(2)29-23/h4-5,12-14,20,22H,6-11,15H2,1-3H3,(H,28,34)(H,29,30,35)/t22-/m1/s1.
What are the key properties of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide?
2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide has a molecular weight of 498.03 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,6-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 56965995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).