1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

C25H25Cl2F2N5O3S2 — CID 146291831

IUPAC1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESO=C(NC/C(F)=C1\CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H25Cl2F2N5O3S2/c26-20-12-22(38-24(20)27)39(36,37)32-25(35)30-14-21(29)19-3-1-2-15-13-31-34(23(15)19)18-8-10-33(11-9-18)17-6-4-16(28)5-7-17/h4-7,12-13,18H,1-3,8-11,14H2,(H2,30,32,35)/b21-19-
InChIKeyJDORMIJHWBUALN-VZCXRCSSSA-N
MW616.54 g/mol
LogP5.94
Rot. Bonds6

About 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (PubChem CID 146291831) has the molecular formula C25H25Cl2F2N5O3S2 and a molecular weight of 616.54 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.

Molecular Properties

Compound Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
PubChem CID146291831
Molecular FormulaC25H25Cl2F2N5O3S2
Molecular Weight616.54 g/mol
Exact Mass615.07
IUPAC Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESO=C(NC/C(F)=C1\CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H25Cl2F2N5O3S2/c26-20-12-22(38-24(20)27)39(36,37)32-25(35)30-14-21(29)19-3-1-2-15-13-31-34(23(15)19)18-8-10-33(11-9-18)17-6-4-16(28)5-7-17/h4-7,12-13,18H,1-3,8-11,14H2,(H2,30,32,35)/b21-19-
InChIKeyJDORMIJHWBUALN-VZCXRCSSSA-N
XLogP5.94
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (CID 146291831) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.
What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is O=C(NC/C(F)=C1\CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The InChIKey is JDORMIJHWBUALN-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H25Cl2F2N5O3S2/c26-20-12-22(38-24(20)27)39(36,37)32-25(35)30-14-21(29)19-3-1-2-15-13-31-34(23(15)19)18-8-10-33(11-9-18)17-6-4-16(28)5-7-17/h4-7,12-13,18H,1-3,8-11,14H2,(H2,30,32,35)/b21-19-.
What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea has a molecular weight of 616.54 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is sourced from PubChem (CID 146291831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).