tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate

C31H32ClF2N5O6S — CID 170554399

About tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 170554399) has the molecular formula C31H32ClF2N5O6S and a molecular weight of 676.14 g/mol. Its IUPAC name is tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate
• PubChem CID: 170554399
• Molecular Formula: C31H32ClF2N5O6S
• Molecular Weight: 676.14 g/mol
• Exact Mass: 675.17
• IUPAC Name: tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate
• SMILES: COc1c(Cl)cccc1SNC(=O)C1=C(NCc2ccncc2OCc2cccc(C(F)F)n2)CCN(C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C31H32ClF2N5O6S/c1-31(2,3)45-30(42)39-14-12-21(25(29(39)41)28(40)38-46-24-10-6-8-20(32)26(24)43-4)36-15-18-11-13-35-16-23(18)44-17-19-7-5-9-22(37-19)27(33)34/h5-11,13,16,27,36H,12,14-15,17H2,1-4H3,(H,38,40)
• InChIKey: DUIGOPSHELUWFG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.14
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 170554399) is tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate is COc1c(Cl)cccc1SNC(=O)C1=C(NCc2ccncc2OCc2cccc(C(F)F)n2)CCN(C(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The InChIKey is DUIGOPSHELUWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O6S/c1-31(2,3)45-30(42)39-14-12-21(25(29(39)41)28(40)38-46-24-10-6-8-20(32)26(24)43-4)36-15-18-11-13-35-16-23(18)44-17-19-7-5-9-22(37-19)27(33)34/h5-11,13,16,27,36H,12,14-15,17H2,1-4H3,(H,38,40).

What are the key properties of tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 676.14 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(3-chloro-2-methoxyphenyl)sulfanylcarbamoyl]-4-[[3-[[6-(difluoromethyl)-2-pyridinyl]methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 170554399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).