N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

C28H25F2N5O5 — CID 138687286

About N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 138687286) has the molecular formula C28H25F2N5O5 and a molecular weight of 549.53 g/mol. Its IUPAC name is N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
• PubChem CID: 138687286
• Molecular Formula: C28H25F2N5O5
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.18
• IUPAC Name: N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
• SMILES: Cn1cc(-n2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)[C@H]4c4ccc5c(c4)OCCO5)ccc32)ccc1=O
• InChI: InChI=1S/C28H25F2N5O5/c1-28(29,30)27(38)32-20-13-25(37)34(26(20)16-3-7-22-23(12-16)40-10-9-39-22)18-4-6-21-17(11-18)14-31-35(21)19-5-8-24(36)33(2)15-19/h3-8,11-12,14-15,20,26H,9-10,13H2,1-2H3,(H,32,38)/t20-,26+/m0/s1
• InChIKey: UHFDKSBHOKTXHA-RXFWQSSRSA-N
• XLogP: 3.11
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The IUPAC name of N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 138687286) is N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

What is the SMILES notation for N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The canonical SMILES for N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is Cn1cc(-n2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)[C@H]4c4ccc5c(c4)OCCO5)ccc32)ccc1=O.

What is the InChIKey of N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The InChIKey is UHFDKSBHOKTXHA-RXFWQSSRSA-N. The full InChI is InChI=1S/C28H25F2N5O5/c1-28(29,30)27(38)32-20-13-25(37)34(26(20)16-3-7-22-23(12-16)40-10-9-39-22)18-4-6-21-17(11-18)14-31-35(21)19-5-8-24(36)33(2)15-19/h3-8,11-12,14-15,20,26H,9-10,13H2,1-2H3,(H,32,38)/t20-,26+/m0/s1.

What are the key properties of N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 549.53 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 138687286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).