N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene

C28H43ClFN5O2S — CID 143077473

About N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene

N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene (PubChem CID 143077473) has the molecular formula C28H43ClFN5O2S and a molecular weight of 568.20 g/mol. Its IUPAC name is N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene.

Molecular Properties

• Compound Name: N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene
• PubChem CID: 143077473
• Molecular Formula: C28H43ClFN5O2S
• Molecular Weight: 568.20 g/mol
• Exact Mass: 567.28
• IUPAC Name: N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene
• SMILES: COCCN(CC1CC1C)c1cc(C(=O)NC[C@@H](N)CF)c(Cl)c(N(C)SC(C)C)n1.Cc1ccccc1
• InChI: InChI=1S/C21H35ClFN5O2S.C7H8/c1-13(2)31-27(4)20-19(22)17(21(29)25-11-16(24)10-23)9-18(26-20)28(6-7-30-5)12-15-8-14(15)3;1-7-5-3-2-4-6-7/h9,13-16H,6-8,10-12,24H2,1-5H3,(H,25,29);2-6H,1H3/t14?,15?,16-;/m0./s1
• InChIKey: JYPHCNFZLJNSFC-PWAMVKLHSA-N
• XLogP: 5.36
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.20
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene?

The IUPAC name of N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene (CID 143077473) is N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene.

What is the SMILES notation for N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene?

The canonical SMILES for N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene is COCCN(CC1CC1C)c1cc(C(=O)NC[C@@H](N)CF)c(Cl)c(N(C)SC(C)C)n1.Cc1ccccc1.

What is the InChIKey of N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene?

The InChIKey is JYPHCNFZLJNSFC-PWAMVKLHSA-N. The full InChI is InChI=1S/C21H35ClFN5O2S.C7H8/c1-13(2)31-27(4)20-19(22)17(21(29)25-11-16(24)10-23)9-18(26-20)28(6-7-30-5)12-15-8-14(15)3;1-7-5-3-2-4-6-7/h9,13-16H,6-8,10-12,24H2,1-5H3,(H,25,29);2-6H,1H3/t14?,15?,16-;/m0./s1.

What are the key properties of N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene?

N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene has a molecular weight of 568.20 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-amino-3-fluoropropyl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide;toluene is sourced from PubChem (CID 143077473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).