N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide

C26H35FN6O3S — CID 70325535

About N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide

N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide (PubChem CID 70325535) has the molecular formula C26H35FN6O3S and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide.

Molecular Properties

• Compound Name: N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide
• PubChem CID: 70325535
• Molecular Formula: C26H35FN6O3S
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.25
• IUPAC Name: N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide
• SMILES: COCCN(CC1CC1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c(F)c(N(C)S(C)=O)n1
• InChI: InChI=1S/C26H35FN6O3S/c1-17-13-19(17)16-33(11-12-35-4)21-14-20(22(27)23(29-21)32(3)37(5)34)24-30-31-25(36-24)26(2,28)15-18-9-7-6-8-10-18/h6-10,14,17,19H,11-13,15-16,28H2,1-5H3/t17?,19?,26-,37?/m1/s1
• InChIKey: KDHRNTUDRPGUAZ-JXURRLIRSA-N
• XLogP: 3.53
• TPSA: 110.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide?

The IUPAC name of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide (CID 70325535) is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide.

What is the SMILES notation for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide?

The canonical SMILES for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide is COCCN(CC1CC1C)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c(F)c(N(C)S(C)=O)n1.

What is the InChIKey of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide?

The InChIKey is KDHRNTUDRPGUAZ-JXURRLIRSA-N. The full InChI is InChI=1S/C26H35FN6O3S/c1-17-13-19(17)16-33(11-12-35-4)21-14-20(22(27)23(29-21)32(3)37(5)34)24-30-31-25(36-24)26(2,28)15-18-9-7-6-8-10-18/h6-10,14,17,19H,11-13,15-16,28H2,1-5H3/t17?,19?,26-,37?/m1/s1.

What are the key properties of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide?

N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide has a molecular weight of 530.67 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfinamide is sourced from PubChem (CID 70325535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).