ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate

C33H37F2N5O6S — CID 58270019

IUPACethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(CC(=O)c2ccc(N3CCN(C)CC3)cc2N[C@@H](C)COC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C33H37F2N5O6S/c1-5-46-33(42)40-31-9-7-25(47(43,44)26-15-22(34)14-23(35)16-26)18-28(31)30(37-40)19-32(41)27-8-6-24(39-12-10-38(3)11-13-39)17-29(27)36-21(2)20-45-4/h6-9,14-18,21,36H,5,10-13,19-20H2,1-4H3/t21-/m0/s1
InChIKeyDDWQZCQZFBGURO-NRFANRHFSA-N
MW669.75 g/mol
LogP4.78
Rot. Bonds11

About ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate

ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate (PubChem CID 58270019) has the molecular formula C33H37F2N5O6S and a molecular weight of 669.75 g/mol. Its IUPAC name is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate
PubChem CID58270019
Molecular FormulaC33H37F2N5O6S
Molecular Weight669.75 g/mol
Exact Mass669.24
IUPAC Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(CC(=O)c2ccc(N3CCN(C)CC3)cc2N[C@@H](C)COC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C33H37F2N5O6S/c1-5-46-33(42)40-31-9-7-25(47(43,44)26-15-22(34)14-23(35)16-26)18-28(31)30(37-40)19-32(41)27-8-6-24(39-12-10-38(3)11-13-39)17-29(27)36-21(2)20-45-4/h6-9,14-18,21,36H,5,10-13,19-20H2,1-4H3/t21-/m0/s1
InChIKeyDDWQZCQZFBGURO-NRFANRHFSA-N
XLogP4.78
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate?
The IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate (CID 58270019) is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate?
The canonical SMILES for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate is CCOC(=O)n1nc(CC(=O)c2ccc(N3CCN(C)CC3)cc2N[C@@H](C)COC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21.
What is the InChIKey of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate?
The InChIKey is DDWQZCQZFBGURO-NRFANRHFSA-N. The full InChI is InChI=1S/C33H37F2N5O6S/c1-5-46-33(42)40-31-9-7-25(47(43,44)26-15-22(34)14-23(35)16-26)18-28(31)30(37-40)19-32(41)27-8-6-24(39-12-10-38(3)11-13-39)17-29(27)36-21(2)20-45-4/h6-9,14-18,21,36H,5,10-13,19-20H2,1-4H3/t21-/m0/s1.
What are the key properties of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate?
ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate has a molecular weight of 669.75 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]indazole-1-carboxylate is sourced from PubChem (CID 58270019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).