6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C24H26F5N5O5 — CID 177218153

About 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 177218153) has the molecular formula C24H26F5N5O5 and a molecular weight of 559.49 g/mol. Its IUPAC name is 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 177218153
• Molecular Formula: C24H26F5N5O5
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.19
• IUPAC Name: 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• SMILES: COc1c([C@H]2C(C(=O)Nc3cc(NC(=O)CCN)nc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F
• InChI: InChI=1S/C24H26F5N5O5/c1-10-17(12-4-5-13(25)18(26)19(12)38-3)20(39-23(10,2)24(27,28)29)22(37)32-11-8-14(21(31)36)33-15(9-11)34-16(35)6-7-30/h4-5,8-10,17,20H,6-7,30H2,1-3H3,(H2,31,36)(H2,32,33,34,35,37)/t10?,17-,20?,23+/m0/s1
• InChIKey: AEBOSXRBYVYVGG-CIWGJKNZSA-N
• XLogP: 2.83
• TPSA: 158.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 177218153) is 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@H]2C(C(=O)Nc3cc(NC(=O)CCN)nc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F.

What is the InChIKey of 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is AEBOSXRBYVYVGG-CIWGJKNZSA-N. The full InChI is InChI=1S/C24H26F5N5O5/c1-10-17(12-4-5-13(25)18(26)19(12)38-3)20(39-23(10,2)24(27,28)29)22(37)32-11-8-14(21(31)36)33-15(9-11)34-16(35)6-7-30/h4-5,8-10,17,20H,6-7,30H2,1-3H3,(H2,31,36)(H2,32,33,34,35,37)/t10?,17-,20?,23+/m0/s1.

What are the key properties of 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 177218153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).