methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H29F3N6O4 — CID 67496051

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67496051) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67496051
• Molecular Formula: C26H29F3N6O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.22
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(N)cc3OC(F)(F)F)nc2)[nH]1)C(C)C
• InChI: InChI=1S/C26H29F3N6O4/c1-14(2)22(34-25(37)38-3)24(36)35-10-4-5-20(35)23-32-13-19(33-23)15-6-9-18(31-12-15)17-8-7-16(30)11-21(17)39-26(27,28)29/h6-9,11-14,20,22H,4-5,10,30H2,1-3H3,(H,32,33)(H,34,37)/t20-,22-/m0/s1
• InChIKey: GNPMQAXJCIPQOZ-UNMCSNQZSA-N
• XLogP: 4.66
• TPSA: 135.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67496051) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(N)cc3OC(F)(F)F)nc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GNPMQAXJCIPQOZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-14(2)22(34-25(37)38-3)24(36)35-10-4-5-20(35)23-32-13-19(33-23)15-6-9-18(31-12-15)17-8-7-16(30)11-21(17)39-26(27,28)29/h6-9,11-14,20,22H,4-5,10,30H2,1-3H3,(H,32,33)(H,34,37)/t20-,22-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 546.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-amino-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67496051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).