methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate

C29H35F2N3O5 — CID 155595733

About methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate

methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate (PubChem CID 155595733) has the molecular formula C29H35F2N3O5 and a molecular weight of 543.61 g/mol. Its IUPAC name is methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
• PubChem CID: 155595733
• Molecular Formula: C29H35F2N3O5
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
• SMILES: CCOc1cc([C@@H](C)N(CCC#Cc2ccncc2)C(=O)NC2(C(=O)OC)CC(F)(F)C2)cc(OCC)c1C
• InChI: InChI=1S/C29H35F2N3O5/c1-6-38-24-16-23(17-25(20(24)3)39-7-2)21(4)34(15-9-8-10-22-11-13-32-14-12-22)27(36)33-28(26(35)37-5)18-29(30,31)19-28/h11-14,16-17,21H,6-7,9,15,18-19H2,1-5H3,(H,33,36)/t21-/m1/s1
• InChIKey: SNHFDHZFMUQHFH-OAQYLSRUSA-N
• XLogP: 5.04
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?

The IUPAC name of methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate (CID 155595733) is methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate.

What is the SMILES notation for methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?

The canonical SMILES for methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate is CCOc1cc([C@@H](C)N(CCC#Cc2ccncc2)C(=O)NC2(C(=O)OC)CC(F)(F)C2)cc(OCC)c1C.

What is the InChIKey of methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?

The InChIKey is SNHFDHZFMUQHFH-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35F2N3O5/c1-6-38-24-16-23(17-25(20(24)3)39-7-2)21(4)34(15-9-8-10-22-11-13-32-14-12-22)27(36)33-28(26(35)37-5)18-29(30,31)19-28/h11-14,16-17,21H,6-7,9,15,18-19H2,1-5H3,(H,33,36)/t21-/m1/s1.

What are the key properties of methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?

methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 543.61 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 155595733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).