(3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C18H25F3N6O — CID 137436629

About (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 137436629) has the molecular formula C18H25F3N6O and a molecular weight of 398.43 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 137436629
• Molecular Formula: C18H25F3N6O
• Molecular Weight: 398.43 g/mol
• Exact Mass: 398.20
• IUPAC Name: (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: C=NC1NC=CC1n1c([C@H]2CN(C(=O)NCC(F)(F)F)C[C@H]2CC)cnc1C
• InChI: InChI=1S/C18H25F3N6O/c1-4-12-8-26(17(28)25-10-18(19,20)21)9-13(12)15-7-24-11(2)27(15)14-5-6-23-16(14)22-3/h5-7,12-14,16,23H,3-4,8-10H2,1-2H3,(H,25,28)/t12-,13+,14?,16?/m1/s1
• InChIKey: QIGUMLUNDWRXKC-NNNQGMHWSA-N
• XLogP: 2.57
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 137436629) is (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is C=NC1NC=CC1n1c([C@H]2CN(C(=O)NCC(F)(F)F)C[C@H]2CC)cnc1C.

What is the InChIKey of (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is QIGUMLUNDWRXKC-NNNQGMHWSA-N. The full InChI is InChI=1S/C18H25F3N6O/c1-4-12-8-26(17(28)25-10-18(19,20)21)9-13(12)15-7-24-11(2)27(15)14-5-6-23-16(14)22-3/h5-7,12-14,16,23H,3-4,8-10H2,1-2H3,(H,25,28)/t12-,13+,14?,16?/m1/s1.

What are the key properties of (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-ethyl-4-[2-methyl-3-[2-(methylideneamino)-2,3-dihydro-1H-pyrrol-3-yl]imidazol-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 137436629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).