N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

C31H39BrF3N5O4 — CID 167521330

About N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167521330) has the molecular formula C31H39BrF3N5O4 and a molecular weight of 682.58 g/mol. Its IUPAC name is N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 167521330
• Molecular Formula: C31H39BrF3N5O4
• Molecular Weight: 682.58 g/mol
• Exact Mass: 681.21
• IUPAC Name: N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
• SMILES: CC1CN(C(=O)C[C@@H](C)OC2(C3CC3)CC2)CC1(C)C.N#CC(NC=O)c1cncc2cccc(Br)c12.NC(=O)C(F)(F)F
• InChI: InChI=1S/C17H29NO2.C12H8BrN3O.C2H2F3NO/c1-12-10-18(11-16(12,3)4)15(19)9-13(2)20-17(7-8-17)14-5-6-14;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;3-2(4,5)1(6)7/h12-14H,5-11H2,1-4H3;1-3,5-7,11H,(H,16,17);(H2,6,7)/t12?,13-;;/m1../s1
• InChIKey: KROWAXYPCOOOMR-VCNBZBSISA-N
• XLogP: 5.57
• TPSA: 138.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

The IUPAC name of N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167521330) is N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is CC1CN(C(=O)C[C@@H](C)OC2(C3CC3)CC2)CC1(C)C.N#CC(NC=O)c1cncc2cccc(Br)c12.NC(=O)C(F)(F)F.

What is the InChIKey of N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

The InChIKey is KROWAXYPCOOOMR-VCNBZBSISA-N. The full InChI is InChI=1S/C17H29NO2.C12H8BrN3O.C2H2F3NO/c1-12-10-18(11-16(12,3)4)15(19)9-13(2)20-17(7-8-17)14-5-6-14;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;3-2(4,5)1(6)7/h12-14H,5-11H2,1-4H3;1-3,5-7,11H,(H,16,17);(H2,6,7)/t12?,13-;;/m1../s1.

What are the key properties of N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 682.58 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).