N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide

C25H23F2N5O4 — CID 59848950

About N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide

N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide (PubChem CID 59848950) has the molecular formula C25H23F2N5O4 and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide
• PubChem CID: 59848950
• Molecular Formula: C25H23F2N5O4
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NC(=O)N2CCCC2)c1
• InChI: InChI=1S/C25H23F2N5O4/c26-25(27)35-20-8-7-17(14-21(20)36-25)30-23(33)18-5-1-2-6-19(18)29-15-16-9-10-28-22(13-16)31-24(34)32-11-3-4-12-32/h1-2,5-10,13-14,29H,3-4,11-12,15H2,(H,30,33)(H,28,31,34)
• InChIKey: JEZCYPCWHYEGCC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide (CID 59848950) is N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NC(=O)N2CCCC2)c1.

What is the InChIKey of N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide?

The InChIKey is JEZCYPCWHYEGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4/c26-25(27)35-20-8-7-17(14-21(20)36-25)30-23(33)18-5-1-2-6-19(18)29-15-16-9-10-28-22(13-16)31-24(34)32-11-3-4-12-32/h1-2,5-10,13-14,29H,3-4,11-12,15H2,(H,30,33)(H,28,31,34).

What are the key properties of N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide?

N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 59848950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).