2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide

C28H28F2N8O — CID 177383188

IUPAC2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC(N)=O)c3c2)CC1
InChIInChI=1S/C28H28F2N8O/c1-36-6-8-37(9-7-36)21-3-4-22-25(15-21)38(16-26(31)39)35-28(22)32-27-23-13-17(2-5-24(23)33-34-27)10-18-11-19(29)14-20(30)12-18/h2-5,11-15H,6-10,16H2,1H3,(H2,31,39)(H2,32,33,34,35)
InChIKeyOXQNSMMKQDSYMT-UHFFFAOYSA-N
MW530.58 g/mol
LogP3.76
Rot. Bonds7

About 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide

2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide (PubChem CID 177383188) has the molecular formula C28H28F2N8O and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide
PubChem CID177383188
Molecular FormulaC28H28F2N8O
Molecular Weight530.58 g/mol
Exact Mass530.24
IUPAC Name2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC(N)=O)c3c2)CC1
InChIInChI=1S/C28H28F2N8O/c1-36-6-8-37(9-7-36)21-3-4-22-25(15-21)38(16-26(31)39)35-28(22)32-27-23-13-17(2-5-24(23)33-34-27)10-18-11-19(29)14-20(30)12-18/h2-5,11-15H,6-10,16H2,1H3,(H2,31,39)(H2,32,33,34,35)
InChIKeyOXQNSMMKQDSYMT-UHFFFAOYSA-N
XLogP3.76
TPSA108.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide?
The IUPAC name of 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide (CID 177383188) is 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide?
The canonical SMILES for 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide is CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC(N)=O)c3c2)CC1.
What is the InChIKey of 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide?
The InChIKey is OXQNSMMKQDSYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O/c1-36-6-8-37(9-7-36)21-3-4-22-25(15-21)38(16-26(31)39)35-28(22)32-27-23-13-17(2-5-24(23)33-34-27)10-18-11-19(29)14-20(30)12-18/h2-5,11-15H,6-10,16H2,1H3,(H2,31,39)(H2,32,33,34,35).
What are the key properties of 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide?
2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide has a molecular weight of 530.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide is sourced from PubChem (CID 177383188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).