1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea

C30H32N6O4S — CID 66814224

About 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea

1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea (PubChem CID 66814224) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
• PubChem CID: 66814224
• Molecular Formula: C30H32N6O4S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.22
• IUPAC Name: 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
• SMILES: Cc1ccc(NC(=O)N(c2ccccc2)[C@@H]2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)C2)cn1
• InChI: InChI=1S/C30H32N6O4S/c1-22-8-10-25(19-31-22)33-30(37)36(26-6-4-3-5-7-26)27-16-17-35(21-27)20-23-9-15-29(32-18-23)40-28-13-11-24(12-14-28)34-41(2,38)39/h3-15,18-19,27,34H,16-17,20-21H2,1-2H3,(H,33,37)/t27-/m1/s1
• InChIKey: RLQJVJNOGXWIEM-HHHXNRCGSA-N
• XLogP: 5.26
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

The IUPAC name of 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea (CID 66814224) is 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea.

What is the SMILES notation for 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

The canonical SMILES for 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea is Cc1ccc(NC(=O)N(c2ccccc2)[C@@H]2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)C2)cn1.

What is the InChIKey of 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

The InChIKey is RLQJVJNOGXWIEM-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-22-8-10-25(19-31-22)33-30(37)36(26-6-4-3-5-7-26)27-16-17-35(21-27)20-23-9-15-29(32-18-23)40-28-13-11-24(12-14-28)34-41(2,38)39/h3-15,18-19,27,34H,16-17,20-21H2,1-2H3,(H,33,37)/t27-/m1/s1.

What are the key properties of 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea has a molecular weight of 572.69 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea is sourced from PubChem (CID 66814224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).