N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide

C24H30N4O3 — CID 86288688

About N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide

N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide (PubChem CID 86288688) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
• PubChem CID: 86288688
• Molecular Formula: C24H30N4O3
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.23
• IUPAC Name: N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
• SMILES: CC[C@H](C)C(=O)N1CC[C@H](Oc2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1
• InChI: InChI=1S/C24H30N4O3/c1-3-17(2)23(29)27-12-10-22(16-27)31-21-8-6-20(7-9-21)26-24(30)28-14-19(15-28)18-5-4-11-25-13-18/h4-9,11,13,17,19,22H,3,10,12,14-16H2,1-2H3,(H,26,30)/t17-,22-/m0/s1
• InChIKey: WGSHGXNJIJUBQN-JTSKRJEESA-N
• XLogP: 3.74
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

The IUPAC name of N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide (CID 86288688) is N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

What is the SMILES notation for N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

The canonical SMILES for N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide is CC[C@H](C)C(=O)N1CC[C@H](Oc2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1.

What is the InChIKey of N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

The InChIKey is WGSHGXNJIJUBQN-JTSKRJEESA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-17(2)23(29)27-12-10-22(16-27)31-21-8-6-20(7-9-21)26-24(30)28-14-19(15-28)18-5-4-11-25-13-18/h4-9,11,13,17,19,22H,3,10,12,14-16H2,1-2H3,(H,26,30)/t17-,22-/m0/s1.

What are the key properties of N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide is sourced from PubChem (CID 86288688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).