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

C30H34F2N6O5S — CID 59437067

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCC(COC)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C30H34F2N6O5S/c1-37-8-10-38(11-9-37)22-4-6-25(28(15-22)33-21(17-42-2)18-43-3)30(39)34-29-26-16-23(5-7-27(26)35-36-29)44(40,41)24-13-19(31)12-20(32)14-24/h4-7,12-16,21,33H,8-11,17-18H2,1-3H3,(H2,34,35,36,39)
InChIKeyKMITZOLKBCGHIV-UHFFFAOYSA-N
MW628.70 g/mol
LogP3.75
Rot. Bonds11

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 59437067) has the molecular formula C30H34F2N6O5S and a molecular weight of 628.70 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID59437067
Molecular FormulaC30H34F2N6O5S
Molecular Weight628.70 g/mol
Exact Mass628.23
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCC(COC)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C30H34F2N6O5S/c1-37-8-10-38(11-9-37)22-4-6-25(28(15-22)33-21(17-42-2)18-43-3)30(39)34-29-26-16-23(5-7-27(26)35-36-29)44(40,41)24-13-19(31)12-20(32)14-24/h4-7,12-16,21,33H,8-11,17-18H2,1-3H3,(H2,34,35,36,39)
InChIKeyKMITZOLKBCGHIV-UHFFFAOYSA-N
XLogP3.75
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.70
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
CID 16665527
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
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 16665637

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 59437067) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCC(COC)Nc1cc(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-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is KMITZOLKBCGHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O5S/c1-37-8-10-38(11-9-37)22-4-6-25(28(15-22)33-21(17-42-2)18-43-3)30(39)34-29-26-16-23(5-7-27(26)35-36-29)44(40,41)24-13-19(31)12-20(32)14-24/h4-7,12-16,21,33H,8-11,17-18H2,1-3H3,(H2,34,35,36,39).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 628.70 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 59437067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).