tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate

C34H44F2N8O5S — CID 67201528

IUPACtert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)CC1
InChIInChI=1S/C34H44F2N8O5S/c1-34(2,3)49-33(46)43-10-7-24(8-11-43)37-30-20-25(42-15-13-41(4)14-16-42)5-6-27(30)32(45)38-31-28-21-44(12-9-29(28)39-40-31)50(47,48)26-18-22(35)17-23(36)19-26/h5-6,17-20,24,37H,7-16,21H2,1-4H3,(H2,38,39,40,45)
InChIKeyRQOGCRGYFKELGQ-UHFFFAOYSA-N
MW714.84 g/mol
LogP4.25
Rot. Bonds7

About tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate

tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate (PubChem CID 67201528) has the molecular formula C34H44F2N8O5S and a molecular weight of 714.84 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
PubChem CID67201528
Molecular FormulaC34H44F2N8O5S
Molecular Weight714.84 g/mol
Exact Mass714.31
IUPAC Nametert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)CC1
InChIInChI=1S/C34H44F2N8O5S/c1-34(2,3)49-33(46)43-10-7-24(8-11-43)37-30-20-25(42-15-13-41(4)14-16-42)5-6-27(30)32(45)38-31-28-21-44(12-9-29(28)39-40-31)50(47,48)26-18-22(35)17-23(36)19-26/h5-6,17-20,24,37H,7-16,21H2,1-4H3,(H2,38,39,40,45)
InChIKeyRQOGCRGYFKELGQ-UHFFFAOYSA-N
XLogP4.25
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.84
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67203428
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 67202269
3-[[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]methyl]piperidine-1-carboxylic acid
CID 172775945
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]-5-methyl-1H-pyrazole-3-carboxamide
CID 67201685
2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67494269
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67493689
2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone
CID 58440578
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-morpholin-4-ylbenzamide
CID 67199349
N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 58440579
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid
CID 67201684
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide
CID 16665862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate (CID 67201528) is tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate?
The InChIKey is RQOGCRGYFKELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N8O5S/c1-34(2,3)49-33(46)43-10-7-24(8-11-43)37-30-20-25(42-15-13-41(4)14-16-42)5-6-27(30)32(45)38-31-28-21-44(12-9-29(28)39-40-31)50(47,48)26-18-22(35)17-23(36)19-26/h5-6,17-20,24,37H,7-16,21H2,1-4H3,(H2,38,39,40,45).
What are the key properties of tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate has a molecular weight of 714.84 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 67201528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).