N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C30H32F2N6O4S — CID 59437080

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H32F2N6O4S/c1-37-8-10-38(11-9-37)22-2-4-25(28(17-22)33-21-6-12-42-13-7-21)30(39)34-29-26-18-23(3-5-27(26)35-36-29)43(40,41)24-15-19(31)14-20(32)16-24/h2-5,14-18,21,33H,6-13H2,1H3,(H2,34,35,36,39)
InChIKeyNWYPUMLOIMTAPV-UHFFFAOYSA-N
MW610.69 g/mol
LogP4.27
Rot. Bonds7

About N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 59437080) has the molecular formula C30H32F2N6O4S and a molecular weight of 610.69 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID59437080
Molecular FormulaC30H32F2N6O4S
Molecular Weight610.69 g/mol
Exact Mass610.22
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H32F2N6O4S/c1-37-8-10-38(11-9-37)22-2-4-25(28(17-22)33-21-6-12-42-13-7-21)30(39)34-29-26-18-23(3-5-27(26)35-36-29)43(40,41)24-15-19(31)14-20(32)16-24/h2-5,14-18,21,33H,6-13H2,1H3,(H2,34,35,36,39)
InChIKeyNWYPUMLOIMTAPV-UHFFFAOYSA-N
XLogP4.27
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 59437080) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is NWYPUMLOIMTAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O4S/c1-37-8-10-38(11-9-37)22-2-4-25(28(17-22)33-21-6-12-42-13-7-21)30(39)34-29-26-18-23(3-5-27(26)35-36-29)43(40,41)24-15-19(31)14-20(32)16-24/h2-5,14-18,21,33H,6-13H2,1H3,(H2,34,35,36,39).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 610.69 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59437080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).