1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide

C30H26F2N8O2 — CID 24773469

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (PubChem CID 24773469) has the molecular formula C30H26F2N8O2 and a molecular weight of 568.59 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
• PubChem CID: 24773469
• Molecular Formula: C30H26F2N8O2
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.21
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
• SMILES: CN(C)CCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
• InChI: InChI=1S/C30H26F2N8O2/c1-38(2)13-14-39(17-9-11-35-12-10-17)18-3-5-20(24(31)16-18)21-6-7-22-27(30(34)41)36-40(28(22)26(21)32)19-4-8-25-23(15-19)29(33)37-42-25/h3-12,15-16H,13-14H2,1-2H3,(H2,33,37)(H2,34,41)
• InChIKey: MNJNTWVQZAJTOG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 132.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (CID 24773469) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is CN(C)CCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?

The InChIKey is MNJNTWVQZAJTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O2/c1-38(2)13-14-39(17-9-11-35-12-10-17)18-3-5-20(24(31)16-18)21-6-7-22-27(30(34)41)36-40(28(22)26(21)32)19-4-8-25-23(15-19)29(33)37-42-25/h3-12,15-16H,13-14H2,1-2H3,(H2,33,37)(H2,34,41).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide has a molecular weight of 568.59 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 24773469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).