(2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide

C27H32ClF4N5O3 — CID 167523077

About (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide

(2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide (PubChem CID 167523077) has the molecular formula C27H32ClF4N5O3 and a molecular weight of 586.03 g/mol. Its IUPAC name is (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide
• PubChem CID: 167523077
• Molecular Formula: C27H32ClF4N5O3
• Molecular Weight: 586.03 g/mol
• Exact Mass: 585.21
• IUPAC Name: (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CCCCCF)C(=O)NC(CC#N)c1cncc2cccc(Cl)c12
• InChI: InChI=1S/C27H32ClF4N5O3/c1-26(2,3)22(37-25(40)27(30,31)32)24(39)36-20(10-5-4-6-12-29)23(38)35-19(11-13-33)17-15-34-14-16-8-7-9-18(28)21(16)17/h7-9,14-15,19-20,22H,4-6,10-12H2,1-3H3,(H,35,38)(H,36,39)(H,37,40)/t19?,20-,22+/m0/s1
• InChIKey: YCJGQCFOFAAQRM-VDZZXDNDSA-N
• XLogP: 5.07
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.03
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide?

The IUPAC name of (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide (CID 167523077) is (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide.

What is the SMILES notation for (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide?

The canonical SMILES for (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CCCCCF)C(=O)NC(CC#N)c1cncc2cccc(Cl)c12.

What is the InChIKey of (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide?

The InChIKey is YCJGQCFOFAAQRM-VDZZXDNDSA-N. The full InChI is InChI=1S/C27H32ClF4N5O3/c1-26(2,3)22(37-25(40)27(30,31)32)24(39)36-20(10-5-4-6-12-29)23(38)35-19(11-13-33)17-15-34-14-16-8-7-9-18(28)21(16)17/h7-9,14-15,19-20,22H,4-6,10-12H2,1-3H3,(H,35,38)(H,36,39)(H,37,40)/t19?,20-,22+/m0/s1.

What are the key properties of (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide?

(2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide has a molecular weight of 586.03 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(5-chloroisoquinolin-4-yl)-2-cyanoethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-7-fluoroheptanamide is sourced from PubChem (CID 167523077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).