(2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C22H22F5N3O4S — CID 176914532

About (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 176914532) has the molecular formula C22H22F5N3O4S and a molecular weight of 519.49 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 176914532
• Molecular Formula: C22H22F5N3O4S
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.13
• IUPAC Name: (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: COc1cscc1[C@H]1[C@H](C(=O)Nc2ccnc(C(=O)N3CC(F)(F)C3)c2)O[C@@](C)(C(F)(F)F)[C@H]1C
• InChI: InChI=1S/C22H22F5N3O4S/c1-11-16(13-7-35-8-15(13)33-3)17(34-20(11,2)22(25,26)27)18(31)29-12-4-5-28-14(6-12)19(32)30-9-21(23,24)10-30/h4-8,11,16-17H,9-10H2,1-3H3,(H,28,29,31)/t11-,16-,17+,20+/m0/s1
• InChIKey: VLBVRJYUODLWEQ-LKASSIKMSA-N
• XLogP: 4.32
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 176914532) is (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1cscc1[C@H]1[C@H](C(=O)Nc2ccnc(C(=O)N3CC(F)(F)C3)c2)O[C@@](C)(C(F)(F)F)[C@H]1C.

What is the InChIKey of (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is VLBVRJYUODLWEQ-LKASSIKMSA-N. The full InChI is InChI=1S/C22H22F5N3O4S/c1-11-16(13-7-35-8-15(13)33-3)17(34-20(11,2)22(25,26)27)18(31)29-12-4-5-28-14(6-12)19(32)30-9-21(23,24)10-30/h4-8,11,16-17H,9-10H2,1-3H3,(H,28,29,31)/t11-,16-,17+,20+/m0/s1.

What are the key properties of (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

(2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 519.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-N-[2-(3,3-difluoroazetidine-1-carbonyl)-4-pyridinyl]-3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 176914532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).