5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

C30H26F2N8O2 — CID 118381143

IUPAC5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(NC(=O)c6c(F)cccc6F)c5)cc34)cn2)CC1
InChIInChI=1S/C30H26F2N8O2/c1-39-9-11-40(12-10-39)26-8-6-20(17-34-26)35-30(42)28-22-14-18(5-7-25(22)37-38-28)19-13-21(16-33-15-19)36-29(41)27-23(31)3-2-4-24(27)32/h2-8,13-17H,9-12H2,1H3,(H,35,42)(H,36,41)(H,37,38)
InChIKeyXTAVRINAOUYGSM-UHFFFAOYSA-N
MW568.59 g/mol
LogP4.55
Rot. Bonds6

About 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381143) has the molecular formula C30H26F2N8O2 and a molecular weight of 568.59 g/mol. Its IUPAC name is 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118381143
Molecular FormulaC30H26F2N8O2
Molecular Weight568.59 g/mol
Exact Mass568.21
IUPAC Name5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(NC(=O)c6c(F)cccc6F)c5)cc34)cn2)CC1
InChIInChI=1S/C30H26F2N8O2/c1-39-9-11-40(12-10-39)26-8-6-20(17-34-26)35-30(42)28-22-14-18(5-7-25(22)37-38-28)19-13-21(16-33-15-19)36-29(41)27-23(31)3-2-4-24(27)32/h2-8,13-17H,9-12H2,1H3,(H,35,42)(H,36,41)(H,37,38)
InChIKeyXTAVRINAOUYGSM-UHFFFAOYSA-N
XLogP4.55
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118381143) is 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(NC(=O)c6c(F)cccc6F)c5)cc34)cn2)CC1.
What is the InChIKey of 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is XTAVRINAOUYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O2/c1-39-9-11-40(12-10-39)26-8-6-20(17-34-26)35-30(42)28-22-14-18(5-7-25(22)37-38-28)19-13-21(16-33-15-19)36-29(41)27-23(31)3-2-4-24(27)32/h2-8,13-17H,9-12H2,1H3,(H,35,42)(H,36,41)(H,37,38).
What are the key properties of 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 568.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).