(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide

C23H25ClF3N5O3 — CID 11226006

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide (PubChem CID 11226006) has the molecular formula C23H25ClF3N5O3 and a molecular weight of 511.93 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide
• PubChem CID: 11226006
• Molecular Formula: C23H25ClF3N5O3
• Molecular Weight: 511.93 g/mol
• Exact Mass: 511.16
• IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide
• SMILES: C[C@@H](CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12)NC(=O)C(F)(F)F
• InChI: InChI=1S/C23H25ClF3N5O3/c1-12(29-21(34)23(25,26)27)9-32-11-22(2,3)35-10-18(32)20(33)31-16-7-13(24)6-15-14-4-5-28-8-17(14)30-19(15)16/h4-8,12,18,30H,9-11H2,1-3H3,(H,29,34)(H,31,33)/t12-,18-/m0/s1
• InChIKey: XPPPOILXFJKBQU-SGTLLEGYSA-N
• XLogP: 3.85
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.93
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide?

The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide (CID 11226006) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide.

What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide?

The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide is C[C@@H](CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12)NC(=O)C(F)(F)F.

What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide?

The InChIKey is XPPPOILXFJKBQU-SGTLLEGYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O3/c1-12(29-21(34)23(25,26)27)9-32-11-22(2,3)35-10-18(32)20(33)31-16-7-13(24)6-15-14-4-5-28-8-17(14)30-19(15)16/h4-8,12,18,30H,9-11H2,1-3H3,(H,29,34)(H,31,33)/t12-,18-/m0/s1.

What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide?

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide has a molecular weight of 511.93 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide is sourced from PubChem (CID 11226006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).