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5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide

C25H30Cl2N4O3 — CID 118542577

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCO4)[C@@H](C)C3)c2C)cc1Cl
InChIInChI=1S/C25H30Cl2N4O3/c1-15-13-30(6-7-31(15)25(33)23-5-4-8-34-23)14-19-9-20(26)11-22(16(19)2)29-24(32)18-10-21(27)17(3)28-12-18/h9-12,15,23H,4-8,13-14H2,1-3H3,(H,29,32)/t15-,23-/m0/s1
InChIKeyXVGTUBJIMYRFHI-WNSKOXEYSA-N
MW505.45 g/mol
LogP4.47
Rot. Bonds5

About 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide

5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 118542577) has the molecular formula C25H30Cl2N4O3 and a molecular weight of 505.45 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
PubChem CID118542577
Molecular FormulaC25H30Cl2N4O3
Molecular Weight505.45 g/mol
Exact Mass504.17
IUPAC Name5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCO4)[C@@H](C)C3)c2C)cc1Cl
InChIInChI=1S/C25H30Cl2N4O3/c1-15-13-30(6-7-31(15)25(33)23-5-4-8-34-23)14-19-9-20(26)11-22(16(19)2)29-24(32)18-10-21(27)17(3)28-12-18/h9-12,15,23H,4-8,13-14H2,1-3H3,(H,29,32)/t15-,23-/m0/s1
InChIKeyXVGTUBJIMYRFHI-WNSKOXEYSA-N
XLogP4.47
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide (CID 118542577) is 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCO4)[C@@H](C)C3)c2C)cc1Cl.
What is the InChIKey of 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is XVGTUBJIMYRFHI-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3/c1-15-13-30(6-7-31(15)25(33)23-5-4-8-34-23)14-19-9-20(26)11-22(16(19)2)29-24(32)18-10-21(27)17(3)28-12-18/h9-12,15,23H,4-8,13-14H2,1-3H3,(H,29,32)/t15-,23-/m0/s1.
What are the key properties of 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?
5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 505.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 118542577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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