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

C31H28F2N8O2 — CID 11650704

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)CCCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C31H28F2N8O2/c1-39(2)14-3-15-40(18-10-12-36-13-11-18)19-4-6-21(25(32)17-19)22-7-8-23-28(31(35)42)37-41(29(23)27(22)33)20-5-9-26-24(16-20)30(34)38-43-26/h4-13,16-17H,3,14-15H2,1-2H3,(H2,34,38)(H2,35,42)
InChIKeyBSOGETFZKSQMJK-UHFFFAOYSA-N
MW582.62 g/mol
LogP5.28
Rot. Bonds9

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

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (PubChem CID 11650704) has the molecular formula C31H28F2N8O2 and a molecular weight of 582.62 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
PubChem CID11650704
Molecular FormulaC31H28F2N8O2
Molecular Weight582.62 g/mol
Exact Mass582.23
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)CCCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C31H28F2N8O2/c1-39(2)14-3-15-40(18-10-12-36-13-11-18)19-4-6-21(25(32)17-19)22-7-8-23-28(31(35)42)37-41(29(23)27(22)33)20-5-9-26-24(16-20)30(34)38-43-26/h4-13,16-17H,3,14-15H2,1-2H3,(H2,34,38)(H2,35,42)
InChIKeyBSOGETFZKSQMJK-UHFFFAOYSA-N
XLogP5.28
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.28
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-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (CID 11650704) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-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-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is CN(C)CCCN(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-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The InChIKey is BSOGETFZKSQMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N8O2/c1-39(2)14-3-15-40(18-10-12-36-13-11-18)19-4-6-21(25(32)17-19)22-7-8-23-28(31(35)42)37-41(29(23)27(22)33)20-5-9-26-24(16-20)30(34)38-43-26/h4-13,16-17H,3,14-15H2,1-2H3,(H2,34,38)(H2,35,42).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide has a molecular weight of 582.62 g/mol, XLogP of 5.28, 9 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-[3-(dimethylamino)propyl-pyridin-4-ylamino]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 11650704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).