(2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C25H27ClF2N4O4S — CID 166773308

About (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

(2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 166773308) has the molecular formula C25H27ClF2N4O4S and a molecular weight of 553.03 g/mol. Its IUPAC name is (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 166773308
• Molecular Formula: C25H27ClF2N4O4S
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.14
• IUPAC Name: (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: COc1c(Cl)cccc1NC(=S)C1=C(N(C)c2ccncc2OCC2OCCC2(F)F)C[C@@H](C)NC1=O
• InChI: InChI=1S/C25H27ClF2N4O4S/c1-14-11-18(21(23(33)30-14)24(37)31-16-6-4-5-15(26)22(16)34-3)32(2)17-7-9-29-12-19(17)36-13-20-25(27,28)8-10-35-20/h4-7,9,12,14,20H,8,10-11,13H2,1-3H3,(H,30,33)(H,31,37)/t14-,20?/m1/s1
• InChIKey: AERMFKSEGPZFCQ-QMRFKDRMSA-N
• XLogP: 4.58
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The IUPAC name of (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 166773308) is (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

What is the SMILES notation for (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The canonical SMILES for (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COc1c(Cl)cccc1NC(=S)C1=C(N(C)c2ccncc2OCC2OCCC2(F)F)C[C@@H](C)NC1=O.

What is the InChIKey of (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The InChIKey is AERMFKSEGPZFCQ-QMRFKDRMSA-N. The full InChI is InChI=1S/C25H27ClF2N4O4S/c1-14-11-18(21(23(33)30-14)24(37)31-16-6-4-5-15(26)22(16)34-3)32(2)17-7-9-29-12-19(17)36-13-20-25(27,28)8-10-35-20/h4-7,9,12,14,20H,8,10-11,13H2,1-3H3,(H,30,33)(H,31,37)/t14-,20?/m1/s1.

What are the key properties of (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

(2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 553.03 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-chloro-2-methoxyphenyl)-4-[[3-[(3,3-difluorooxolan-2-yl)methoxy]-4-pyridinyl]-methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 166773308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).