1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea

C30H28N8OS — CID 11157074

About 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea

1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea (PubChem CID 11157074) has the molecular formula C30H28N8OS and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea
• PubChem CID: 11157074
• Molecular Formula: C30H28N8OS
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea
• SMILES: Nc1nnc(-c2cnc(-c3ccc(CN4CC[C@@H](NC(=O)Nc5ccncc5)C4)cc3)c(-c3ccccc3)c2)s1
• InChI: InChI=1S/C30H28N8OS/c31-29-37-36-28(40-29)23-16-26(21-4-2-1-3-5-21)27(33-17-23)22-8-6-20(7-9-22)18-38-15-12-25(19-38)35-30(39)34-24-10-13-32-14-11-24/h1-11,13-14,16-17,25H,12,15,18-19H2,(H2,31,37)(H2,32,34,35,39)/t25-/m1/s1
• InChIKey: UQGNXQSLAYQOLC-RUZDIDTESA-N
• XLogP: 5.31
• TPSA: 121.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea?

The IUPAC name of 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea (CID 11157074) is 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea.

What is the SMILES notation for 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea?

The canonical SMILES for 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea is Nc1nnc(-c2cnc(-c3ccc(CN4CC[C@@H](NC(=O)Nc5ccncc5)C4)cc3)c(-c3ccccc3)c2)s1.

What is the InChIKey of 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea?

The InChIKey is UQGNXQSLAYQOLC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H28N8OS/c31-29-37-36-28(40-29)23-16-26(21-4-2-1-3-5-21)27(33-17-23)22-8-6-20(7-9-22)18-38-15-12-25(19-38)35-30(39)34-24-10-13-32-14-11-24/h1-11,13-14,16-17,25H,12,15,18-19H2,(H2,31,37)(H2,32,34,35,39)/t25-/m1/s1.

What are the key properties of 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea?

1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea has a molecular weight of 548.68 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea is sourced from PubChem (CID 11157074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).