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

C29H23F2N7O2 — CID 24773893

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)Cc1ccncc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C29H23F2N7O2/c1-37(2)14-16-9-10-34-13-22(16)15-3-5-18(23(30)11-15)19-6-7-20-26(29(33)39)35-38(27(20)25(19)31)17-4-8-24-21(12-17)28(32)36-40-24/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39)
InChIKeyOKSQVVQLESNMEU-UHFFFAOYSA-N
MW539.55 g/mol
LogP4.92
Rot. Bonds6

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

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (PubChem CID 24773893) has the molecular formula C29H23F2N7O2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
PubChem CID24773893
Molecular FormulaC29H23F2N7O2
Molecular Weight539.55 g/mol
Exact Mass539.19
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide
SMILESCN(C)Cc1ccncc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIInChI=1S/C29H23F2N7O2/c1-37(2)14-16-9-10-34-13-22(16)15-3-5-18(23(30)11-15)19-6-7-20-26(29(33)39)35-38(27(20)25(19)31)17-4-8-24-21(12-17)28(32)36-40-24/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39)
InChIKeyOKSQVVQLESNMEU-UHFFFAOYSA-N
XLogP4.92
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide (CID 24773893) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is CN(C)Cc1ccncc1-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-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
The InChIKey is OKSQVVQLESNMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O2/c1-37(2)14-16-9-10-34-13-22(16)15-3-5-18(23(30)11-15)19-6-7-20-26(29(33)39)35-38(27(20)25(19)31)17-4-8-24-21(12-17)28(32)36-40-24/h3-13H,14H2,1-2H3,(H2,32,36)(H2,33,39).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 24773893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).