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

C29H32F2N6O4S — CID 59437081

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC[C@@H](C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C29H32F2N6O4S/c1-18(17-41-3)32-27-15-21(37-10-8-36(2)9-11-37)4-6-24(27)29(38)33-28-25-16-22(5-7-26(25)34-35-28)42(39,40)23-13-19(30)12-20(31)14-23/h4-7,12-16,18,32H,8-11,17H2,1-3H3,(H2,33,34,35,38)/t18-/m1/s1
InChIKeyXGOQUWQQDUHYJW-GOSISDBHSA-N
MW598.68 g/mol
LogP4.12
Rot. Bonds9

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 59437081) has the molecular formula C29H32F2N6O4S and a molecular weight of 598.68 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID59437081
Molecular FormulaC29H32F2N6O4S
Molecular Weight598.68 g/mol
Exact Mass598.22
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC[C@@H](C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C29H32F2N6O4S/c1-18(17-41-3)32-27-15-21(37-10-8-36(2)9-11-37)4-6-24(27)29(38)33-28-25-16-22(5-7-26(25)34-35-28)42(39,40)23-13-19(30)12-20(31)14-23/h4-7,12-16,18,32H,8-11,17H2,1-3H3,(H2,33,34,35,38)/t18-/m1/s1
InChIKeyXGOQUWQQDUHYJW-GOSISDBHSA-N
XLogP4.12
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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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
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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 59437081) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide is COC[C@@H](C)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-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is XGOQUWQQDUHYJW-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32F2N6O4S/c1-18(17-41-3)32-27-15-21(37-10-8-36(2)9-11-37)4-6-24(27)29(38)33-28-25-16-22(5-7-26(25)34-35-28)42(39,40)23-13-19(30)12-20(31)14-23/h4-7,12-16,18,32H,8-11,17H2,1-3H3,(H2,33,34,35,38)/t18-/m1/s1.
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 598.68 g/mol, XLogP of 4.12, 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-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 59437081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).