3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide

C31H28F2N6O4 — CID 68570029

About 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide (PubChem CID 68570029) has the molecular formula C31H28F2N6O4 and a molecular weight of 586.60 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide
• PubChem CID: 68570029
• Molecular Formula: C31H28F2N6O4
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.21
• IUPAC Name: 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide
• SMILES: COc1ccc([C@@H](Oc2cnc(-n3ncc4ccccc43)c(-c3cccc(C(N)=O)c3)c2)[C@H](C)NC(=O)C(C)(F)F)cn1
• InChI: InChI=1S/C31H28F2N6O4/c1-18(38-30(41)31(2,32)33)27(22-11-12-26(42-3)35-15-22)43-23-14-24(19-8-6-9-20(13-19)28(34)40)29(36-17-23)39-25-10-5-4-7-21(25)16-37-39/h4-18,27H,1-3H3,(H2,34,40)(H,38,41)/t18-,27-/m0/s1
• InChIKey: BGNIZEYDJBYVGW-MYUZEXMDSA-N
• XLogP: 4.87
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide?

The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide (CID 68570029) is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide?

The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide is COc1ccc([C@@H](Oc2cnc(-n3ncc4ccccc43)c(-c3cccc(C(N)=O)c3)c2)[C@H](C)NC(=O)C(C)(F)F)cn1.

What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide?

The InChIKey is BGNIZEYDJBYVGW-MYUZEXMDSA-N. The full InChI is InChI=1S/C31H28F2N6O4/c1-18(38-30(41)31(2,32)33)27(22-11-12-26(42-3)35-15-22)43-23-14-24(19-8-6-9-20(13-19)28(34)40)29(36-17-23)39-25-10-5-4-7-21(25)16-37-39/h4-18,27H,1-3H3,(H2,34,40)(H,38,41)/t18-,27-/m0/s1.

What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide?

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide has a molecular weight of 586.60 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(6-methoxy-3-pyridinyl)propoxy]-2-indazol-1-yl-3-pyridinyl]benzamide is sourced from PubChem (CID 68570029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).