(3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C26H30F3N7O2 — CID 162764933

About (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764933) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 162764933
• Molecular Formula: C26H30F3N7O2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.24
• IUPAC Name: (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnc(N)[nH]2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C26H30F3N7O2/c1-16-2-3-19(32-25(37)36-5-4-17(15-36)13-26(27,28)29)12-20(16)18-10-21(22-14-31-24(30)34-22)33-23(11-18)35-6-8-38-9-7-35/h2-3,10-12,14,17H,4-9,13,15H2,1H3,(H,32,37)(H3,30,31,34)/t17-/m0/s1
• InChIKey: DUQGWPUKRMWPPK-KRWDZBQOSA-N
• XLogP: 4.67
• TPSA: 112.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764933) is (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnc(N)[nH]2)nc(N2CCOCC2)c1.

What is the InChIKey of (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is DUQGWPUKRMWPPK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-16-2-3-19(32-25(37)36-5-4-17(15-36)13-26(27,28)29)12-20(16)18-10-21(22-14-31-24(30)34-22)33-23(11-18)35-6-8-38-9-7-35/h2-3,10-12,14,17H,4-9,13,15H2,1H3,(H,32,37)(H3,30,31,34)/t17-/m0/s1.

What are the key properties of (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).