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

C28H30F2N6O4S — CID 59437046

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C28H30F2N6O4S/c1-35-8-10-36(11-9-35)20-3-5-23(26(16-20)31-7-12-40-2)28(37)32-27-24-17-21(4-6-25(24)33-34-27)41(38,39)22-14-18(29)13-19(30)15-22/h3-6,13-17,31H,7-12H2,1-2H3,(H2,32,33,34,37)
InChIKeyYZQXGEFLGQUJGR-UHFFFAOYSA-N
MW584.65 g/mol
LogP3.74
Rot. Bonds9

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 59437046) has the molecular formula C28H30F2N6O4S and a molecular weight of 584.65 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID59437046
Molecular FormulaC28H30F2N6O4S
Molecular Weight584.65 g/mol
Exact Mass584.20
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C28H30F2N6O4S/c1-35-8-10-36(11-9-35)20-3-5-23(26(16-20)31-7-12-40-2)28(37)32-27-24-17-21(4-6-25(24)33-34-27)41(38,39)22-14-18(29)13-19(30)15-22/h3-6,13-17,31H,7-12H2,1-2H3,(H2,32,33,34,37)
InChIKeyYZQXGEFLGQUJGR-UHFFFAOYSA-N
XLogP3.74
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25174241
2-Amino-N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide
CID 25175860
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25176332
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 25176649
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25176653
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 59577345
N-[5-(3,5-difluorobenzyl)-1H-indazol-3-yl]-2-[(2-hydroxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 59577355
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 16665788
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
CID 16665560
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
CID 16665562
N-[5-(3,5-difluoro-benzenesulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-(4-methyl-piperazin-1-yl)-2-(tetrahydro-pyran-4-ylamino)-benzamide
CID 16665563
N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 16665604

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 59437046) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is YZQXGEFLGQUJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O4S/c1-35-8-10-36(11-9-35)20-3-5-23(26(16-20)31-7-12-40-2)28(37)32-27-24-17-21(4-6-25(24)33-34-27)41(38,39)22-14-18(29)13-19(30)15-22/h3-6,13-17,31H,7-12H2,1-2H3,(H2,32,33,34,37).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 584.65 g/mol, XLogP of 3.74, 9 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]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 59437046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).