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

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)CCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=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)
InChIKeyMNJNTWVQZAJTOG-UHFFFAOYSA-N
MW568.59 g/mol
LogP4.89
Rot. Bonds8

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 Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
PubChem CID24773469
Molecular FormulaC30H26F2N8O2
Molecular Weight568.59 g/mol
Exact Mass568.21
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylamino)ethyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)CCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=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)
InChIKeyMNJNTWVQZAJTOG-UHFFFAOYSA-N
XLogP4.89
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).