5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid

C29H31F2N5O6S — CID 91025775

IUPAC5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid
SMILESCOC[C@H](C)Nc1cc(CCN(C)C)ccc1C(=O)Nc1nn(C(=O)O)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C29H31F2N5O6S/c1-17(16-42-4)32-25-11-18(9-10-35(2)3)5-7-23(25)28(37)33-27-24-15-21(6-8-26(24)36(34-27)29(38)39)43(40,41)22-13-19(30)12-20(31)14-22/h5-8,11-15,17,32H,9-10,16H2,1-4H3,(H,38,39)(H,33,34,37)/t17-/m0/s1
InChIKeyLASUGACULFJPIV-KRWDZBQOSA-N
MW615.66 g/mol
LogP4.48
Rot. Bonds11

About 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid

5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid (PubChem CID 91025775) has the molecular formula C29H31F2N5O6S and a molecular weight of 615.66 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid
PubChem CID91025775
Molecular FormulaC29H31F2N5O6S
Molecular Weight615.66 g/mol
Exact Mass615.20
IUPAC Name5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid
SMILESCOC[C@H](C)Nc1cc(CCN(C)C)ccc1C(=O)Nc1nn(C(=O)O)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C29H31F2N5O6S/c1-17(16-42-4)32-25-11-18(9-10-35(2)3)5-7-23(25)28(37)33-27-24-15-21(6-8-26(24)36(34-27)29(38)39)43(40,41)22-13-19(30)12-20(31)14-22/h5-8,11-15,17,32H,9-10,16H2,1-4H3,(H,38,39)(H,33,34,37)/t17-/m0/s1
InChIKeyLASUGACULFJPIV-KRWDZBQOSA-N
XLogP4.48
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid?
The IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid (CID 91025775) is 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid.
What is the SMILES notation for 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid?
The canonical SMILES for 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid is COC[C@H](C)Nc1cc(CCN(C)C)ccc1C(=O)Nc1nn(C(=O)O)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.
What is the InChIKey of 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid?
The InChIKey is LASUGACULFJPIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31F2N5O6S/c1-17(16-42-4)32-25-11-18(9-10-35(2)3)5-7-23(25)28(37)33-27-24-15-21(6-8-26(24)36(34-27)29(38)39)43(40,41)22-13-19(30)12-20(31)14-22/h5-8,11-15,17,32H,9-10,16H2,1-4H3,(H,38,39)(H,33,34,37)/t17-/m0/s1.
What are the key properties of 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid?
5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid has a molecular weight of 615.66 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 91025775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).