tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C32H37ClF2N2O4 — CID 69109106

About tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 69109106) has the molecular formula C32H37ClF2N2O4 and a molecular weight of 587.11 g/mol. Its IUPAC name is tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 69109106
• Molecular Formula: C32H37ClF2N2O4
• Molecular Weight: 587.11 g/mol
• Exact Mass: 586.24
• IUPAC Name: tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COC(c1ccc(C2=C(C(=O)N(Cc3c(F)ccc(F)c3Cl)C3CC3)CN(C(=O)OC(C)(C)C)CC2)cc1)C1CC1
• InChI: InChI=1S/C32H37ClF2N2O4/c1-32(2,3)41-31(39)36-16-15-23(19-5-7-20(8-6-19)29(40-4)21-9-10-21)24(17-36)30(38)37(22-11-12-22)18-25-26(34)13-14-27(35)28(25)33/h5-8,13-14,21-22,29H,9-12,15-18H2,1-4H3
• InChIKey: YMHUKQHAZBDHSU-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.11
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 69109106) is tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(c1ccc(C2=C(C(=O)N(Cc3c(F)ccc(F)c3Cl)C3CC3)CN(C(=O)OC(C)(C)C)CC2)cc1)C1CC1.

What is the InChIKey of tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is YMHUKQHAZBDHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF2N2O4/c1-32(2,3)41-31(39)36-16-15-23(19-5-7-20(8-6-19)29(40-4)21-9-10-21)24(17-36)30(38)37(22-11-12-22)18-25-26(34)13-14-27(35)28(25)33/h5-8,13-14,21-22,29H,9-12,15-18H2,1-4H3.

What are the key properties of tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 587.11 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2-chloro-3,6-difluorophenyl)methyl-cyclopropylcarbamoyl]-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 69109106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).