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

C23H26F5N5O4 — CID 177218068

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

(2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 177218068) has the molecular formula C23H26F5N5O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is (2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 177218068
• Molecular Formula: C23H26F5N5O4
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.19
• IUPAC Name: (2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: COc1c(C2C(C)[C@](C)(C(F)(F)F)O[C@H]2C(=O)Nc2cc(N)nc(NC(=O)CCN)c2)ccc(F)c1F
• InChI: InChI=1S/C23H26F5N5O4/c1-10-17(12-4-5-13(24)18(25)19(12)36-3)20(37-22(10,2)23(26,27)28)21(35)31-11-8-14(30)32-15(9-11)33-16(34)6-7-29/h4-5,8-10,17,20H,6-7,29H2,1-3H3,(H4,30,31,32,33,34,35)/t10?,17?,20-,22-/m1/s1
• InChIKey: OXWNDVOSZLCRFK-CVEWSLPPSA-N
• XLogP: 3.32
• TPSA: 141.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 177218068) is (2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

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

The canonical SMILES for (2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c(C2C(C)[C@](C)(C(F)(F)F)O[C@H]2C(=O)Nc2cc(N)nc(NC(=O)CCN)c2)ccc(F)c1F.

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

The InChIKey is OXWNDVOSZLCRFK-CVEWSLPPSA-N. The full InChI is InChI=1S/C23H26F5N5O4/c1-10-17(12-4-5-13(24)18(25)19(12)36-3)20(37-22(10,2)23(26,27)28)21(35)31-11-8-14(30)32-15(9-11)33-16(34)6-7-29/h4-5,8-10,17,20H,6-7,29H2,1-3H3,(H4,30,31,32,33,34,35)/t10?,17?,20-,22-/m1/s1.

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

(2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 177218068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).