(2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C25H26BrF4N5O3 — CID 167521429

About (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 167521429) has the molecular formula C25H26BrF4N5O3 and a molecular weight of 600.41 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• PubChem CID: 167521429
• Molecular Formula: C25H26BrF4N5O3
• Molecular Weight: 600.41 g/mol
• Exact Mass: 599.12
• IUPAC Name: (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1(F)CC1)C(=O)NC(C#N)c1cncc2cccc(Br)c12
• InChI: InChI=1S/C25H26BrF4N5O3/c1-23(2,3)19(35-22(38)25(28,29)30)21(37)33-16(9-24(27)7-8-24)20(36)34-17(10-31)14-12-32-11-13-5-4-6-15(26)18(13)14/h4-6,11-12,16-17,19H,7-9H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)/t16-,17?,19+/m0/s1
• InChIKey: IINHGLFNFKAOAW-LVLJQFTKSA-N
• XLogP: 4.15
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.41
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 167521429) is (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1(F)CC1)C(=O)NC(C#N)c1cncc2cccc(Br)c12.

What is the InChIKey of (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The InChIKey is IINHGLFNFKAOAW-LVLJQFTKSA-N. The full InChI is InChI=1S/C25H26BrF4N5O3/c1-23(2,3)19(35-22(38)25(28,29)30)21(37)33-16(9-24(27)7-8-24)20(36)34-17(10-31)14-12-32-11-13-5-4-6-15(26)18(13)14/h4-6,11-12,16-17,19H,7-9H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)/t16-,17?,19+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

(2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 600.41 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(5-bromoisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 167521429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).