N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide

C25H26N4O3S — CID 90011179

About N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide

N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide (PubChem CID 90011179) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
• PubChem CID: 90011179
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
• SMILES: Cc1ccsc1C(=O)N1CC[C@@H](Oc2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1
• InChI: InChI=1S/C25H26N4O3S/c1-17-9-12-33-23(17)24(30)28-11-8-22(16-28)32-21-6-4-20(5-7-21)27-25(31)29-14-19(15-29)18-3-2-10-26-13-18/h2-7,9-10,12-13,19,22H,8,11,14-16H2,1H3,(H,27,31)/t22-/m1/s1
• InChIKey: RHQSQCRBJXRENK-JOCHJYFZSA-N
• XLogP: 4.38
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide (CID 90011179) is N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

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

The canonical SMILES for N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide is Cc1ccsc1C(=O)N1CC[C@@H](Oc2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1.

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

The InChIKey is RHQSQCRBJXRENK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17-9-12-33-23(17)24(30)28-11-8-22(16-28)32-21-6-4-20(5-7-21)27-25(31)29-14-19(15-29)18-3-2-10-26-13-18/h2-7,9-10,12-13,19,22H,8,11,14-16H2,1H3,(H,27,31)/t22-/m1/s1.

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

N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide is sourced from PubChem (CID 90011179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).