1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

C29H28F2N2O6 — CID 67255184

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 67255184) has the molecular formula C29H28F2N2O6 and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 67255184
• Molecular Formula: C29H28F2N2O6
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.19
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(OCC2COC(C)(C)O2)cc1
• InChI: InChI=1S/C29H28F2N2O6/c1-17-4-11-24(32-25(17)18-5-8-20(9-6-18)35-15-21-16-36-27(2,3)37-21)33-26(34)28(12-13-28)19-7-10-22-23(14-19)39-29(30,31)38-22/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,32,33,34)
• InChIKey: TYAFIVDVKWIDDH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 67255184) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(OCC2COC(C)(C)O2)cc1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is TYAFIVDVKWIDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O6/c1-17-4-11-24(32-25(17)18-5-8-20(9-6-18)35-15-21-16-36-27(2,3)37-21)33-26(34)28(12-13-28)19-7-10-22-23(14-19)39-29(30,31)38-22/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,32,33,34).

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67255184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).