(3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide

C28H34FN5O3 — CID 134288414

About (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide

(3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide (PubChem CID 134288414) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide
• PubChem CID: 134288414
• Molecular Formula: C28H34FN5O3
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.26
• IUPAC Name: (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide
• SMILES: Cn1ncc2ccc(N3CC[C@@H](C(=O)NC(Cc4cc(F)c5c(c4)OCCO5)CN4CCCC4)C3)cc21
• InChI: InChI=1S/C28H34FN5O3/c1-32-25-15-23(5-4-20(25)16-30-32)34-9-6-21(17-34)28(35)31-22(18-33-7-2-3-8-33)12-19-13-24(29)27-26(14-19)36-10-11-37-27/h4-5,13-16,21-22H,2-3,6-12,17-18H2,1H3,(H,31,35)/t21-,22?/m1/s1
• InChIKey: HMOXXRLFRJWJKI-ZMFCMNQTSA-N
• XLogP: 3.13
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide (CID 134288414) is (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide is Cn1ncc2ccc(N3CC[C@@H](C(=O)NC(Cc4cc(F)c5c(c4)OCCO5)CN4CCCC4)C3)cc21.

What is the InChIKey of (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide?

The InChIKey is HMOXXRLFRJWJKI-ZMFCMNQTSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-32-25-15-23(5-4-20(25)16-30-32)34-9-6-21(17-34)28(35)31-22(18-33-7-2-3-8-33)12-19-13-24(29)27-26(14-19)36-10-11-37-27/h4-5,13-16,21-22H,2-3,6-12,17-18H2,1H3,(H,31,35)/t21-,22?/m1/s1.

What are the key properties of (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide?

(3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134288414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).