3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide

C23H24ClN5O5S — CID 87645239

About 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide

3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide (PubChem CID 87645239) has the molecular formula C23H24ClN5O5S and a molecular weight of 518.00 g/mol. Its IUPAC name is 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide
• PubChem CID: 87645239
• Molecular Formula: C23H24ClN5O5S
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.12
• IUPAC Name: 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide
• SMILES: CC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OC[C@H](C)CN)C1=S(=O)=O
• InChI: InChI=1S/C23H24ClN5O5S/c1-13(10-25)12-34-20-16(7-5-14(2)21(20)35(32)33)22(30)28-17-4-3-9-26-19(17)23(31)29-18-8-6-15(24)11-27-18/h3-9,11,13,20H,10,12,25H2,1-2H3,(H,28,30)(H,27,29,31)/t13-,20?/m1/s1
• InChIKey: BQSBGXIPDHACTP-CRIUFTBBSA-N
• XLogP: 2.24
• TPSA: 153.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide?

The IUPAC name of 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide (CID 87645239) is 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide.

What is the SMILES notation for 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide?

The canonical SMILES for 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide is CC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OC[C@H](C)CN)C1=S(=O)=O.

What is the InChIKey of 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide?

The InChIKey is BQSBGXIPDHACTP-CRIUFTBBSA-N. The full InChI is InChI=1S/C23H24ClN5O5S/c1-13(10-25)12-34-20-16(7-5-14(2)21(20)35(32)33)22(30)28-17-4-3-9-26-19(17)23(31)29-18-8-6-15(24)11-27-18/h3-9,11,13,20H,10,12,25H2,1-2H3,(H,28,30)(H,27,29,31)/t13-,20?/m1/s1.

What are the key properties of 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide?

3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide has a molecular weight of 518.00 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 87645239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).