(2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide

C28H32N6O2 — CID 69004844

About (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 69004844) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
• PubChem CID: 69004844
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
• SMILES: Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(N4CCC[C@H]4C(N)=O)c3)ccc21
• InChI: InChI=1S/C28H32N6O2/c1-28(2,3)18-7-5-8-19(15-18)31-27-32-22-16-20(10-11-23(22)33(27)4)36-21-12-13-30-25(17-21)34-14-6-9-24(34)26(29)35/h5,7-8,10-13,15-17,24H,6,9,14H2,1-4H3,(H2,29,35)(H,31,32)/t24-/m0/s1
• InChIKey: JDNZZSKJZBVHES-DEOSSOPVSA-N
• XLogP: 5.26
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide (CID 69004844) is (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide is Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(N4CCC[C@H]4C(N)=O)c3)ccc21.

What is the InChIKey of (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?

The InChIKey is JDNZZSKJZBVHES-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-28(2,3)18-7-5-8-19(15-18)31-27-32-22-16-20(10-11-23(22)33(27)4)36-21-12-13-30-25(17-21)34-14-6-9-24(34)26(29)35/h5,7-8,10-13,15-17,24H,6,9,14H2,1-4H3,(H2,29,35)(H,31,32)/t24-/m0/s1.

What are the key properties of (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide?

(2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69004844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).