2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride

C30H39Cl2F2N7O3S — CID 158826449

IUPAC2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride
SMILESCN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC[C@H]3CCCN3)c2)CC1.Cl.Cl
InChIInChI=1S/C30H37F2N7O3S.2ClH/c1-37-9-11-38(12-10-37)23-4-5-25(28(16-23)34-18-22-3-2-7-33-22)30(40)17-29-26-19-39(8-6-27(26)35-36-29)43(41,42)24-14-20(31)13-21(32)15-24;;/h4-5,13-16,22,33-34H,2-3,6-12,17-19H2,1H3,(H,35,36);2*1H/t22-;;/m1../s1
InChIKeyIEDWGMRLGVUYCC-GJICFQLNSA-N
MW686.66 g/mol
LogP3.62
Rot. Bonds9

About 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride

2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride (PubChem CID 158826449) has the molecular formula C30H39Cl2F2N7O3S and a molecular weight of 686.66 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride
PubChem CID158826449
Molecular FormulaC30H39Cl2F2N7O3S
Molecular Weight686.66 g/mol
Exact Mass685.22
IUPAC Name2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride
SMILESCN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC[C@H]3CCCN3)c2)CC1.Cl.Cl
InChIInChI=1S/C30H37F2N7O3S.2ClH/c1-37-9-11-38(12-10-37)23-4-5-25(28(16-23)34-18-22-3-2-7-33-22)30(40)17-29-26-19-39(8-6-27(26)35-36-29)43(41,42)24-14-20(31)13-21(32)15-24;;/h4-5,13-16,22,33-34H,2-3,6-12,17-19H2,1H3,(H,35,36);2*1H/t22-;;/m1../s1
InChIKeyIEDWGMRLGVUYCC-GJICFQLNSA-N
XLogP3.62
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.66
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride?
The IUPAC name of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride (CID 158826449) is 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride.
What is the SMILES notation for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride?
The canonical SMILES for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride is CN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC[C@H]3CCCN3)c2)CC1.Cl.Cl.
What is the InChIKey of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride?
The InChIKey is IEDWGMRLGVUYCC-GJICFQLNSA-N. The full InChI is InChI=1S/C30H37F2N7O3S.2ClH/c1-37-9-11-38(12-10-37)23-4-5-25(28(16-23)34-18-22-3-2-7-33-22)30(40)17-29-26-19-39(8-6-27(26)35-36-29)43(41,42)24-14-20(31)13-21(32)15-24;;/h4-5,13-16,22,33-34H,2-3,6-12,17-19H2,1H3,(H,35,36);2*1H/t22-;;/m1../s1.
What are the key properties of 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride?
2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride has a molecular weight of 686.66 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]ethanone;dihydrochloride is sourced from PubChem (CID 158826449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).