1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide

C26H25F3N2O5 — CID 59129219

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 59129219) has the molecular formula C26H25F3N2O5 and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 59129219
• Molecular Formula: C26H25F3N2O5
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.17
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide
• SMILES: CC1(c2cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc3n2C[C@@H](O)CO)CC1
• InChI: InChI=1S/C26H25F3N2O5/c1-24(4-5-24)22-9-14-8-18(17(27)11-19(14)31(22)12-16(33)13-32)30-23(34)25(6-7-25)15-2-3-20-21(10-15)36-26(28,29)35-20/h2-3,8-11,16,32-33H,4-7,12-13H2,1H3,(H,30,34)/t16-/m1/s1
• InChIKey: XZQHBCDESQGOJI-MRXNPFEDSA-N
• XLogP: 4.18
• TPSA: 92.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide (CID 59129219) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide is CC1(c2cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc3n2C[C@@H](O)CO)CC1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is XZQHBCDESQGOJI-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25F3N2O5/c1-24(4-5-24)22-9-14-8-18(17(27)11-19(14)31(22)12-16(33)13-32)30-23(34)25(6-7-25)15-2-3-20-21(10-15)36-26(28,29)35-20/h2-3,8-11,16,32-33H,4-7,12-13H2,1H3,(H,30,34)/t16-/m1/s1.

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59129219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).