5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide

C46H43F2N9O6S2 — CID 123332917

IUPAC5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)CCC(C)(C)c3ccc(S(=O)(=O)Nc4cc(C(N)=O)nn4-c4cccc5ncccc45)cc3)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C46H43F2N9O6S2/c1-29(2)63-31-17-21-33(22-18-31)65(61,62)55-43-28-41(53-57(43)40-14-6-12-37-35(40)10-8-26-51-37)46(47,48)24-23-45(3,4)30-15-19-32(20-16-30)64(59,60)54-42-27-38(44(49)58)52-56(42)39-13-5-11-36-34(39)9-7-25-50-36/h5-22,25-29,54-55H,23-24H2,1-4H3,(H2,49,58)
InChIKeyHWNWTLGSVKYIJS-UHFFFAOYSA-N
MW920.04 g/mol
LogP8.49
Rot. Bonds16

About 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide

5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide (PubChem CID 123332917) has the molecular formula C46H43F2N9O6S2 and a molecular weight of 920.04 g/mol. Its IUPAC name is 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide
PubChem CID123332917
Molecular FormulaC46H43F2N9O6S2
Molecular Weight920.04 g/mol
Exact Mass919.27
IUPAC Name5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)CCC(C)(C)c3ccc(S(=O)(=O)Nc4cc(C(N)=O)nn4-c4cccc5ncccc45)cc3)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C46H43F2N9O6S2/c1-29(2)63-31-17-21-33(22-18-31)65(61,62)55-43-28-41(53-57(43)40-14-6-12-37-35(40)10-8-26-51-37)46(47,48)24-23-45(3,4)30-15-19-32(20-16-30)64(59,60)54-42-27-38(44(49)58)52-56(42)39-13-5-11-36-34(39)9-7-25-50-36/h5-22,25-29,54-55H,23-24H2,1-4H3,(H2,49,58)
InChIKeyHWNWTLGSVKYIJS-UHFFFAOYSA-N
XLogP8.49
TPSA206.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.04
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide?
The IUPAC name of 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide (CID 123332917) is 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide is CC(C)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)CCC(C)(C)c3ccc(S(=O)(=O)Nc4cc(C(N)=O)nn4-c4cccc5ncccc45)cc3)nn2-c2cccc3ncccc23)cc1.
What is the InChIKey of 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide?
The InChIKey is HWNWTLGSVKYIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43F2N9O6S2/c1-29(2)63-31-17-21-33(22-18-31)65(61,62)55-43-28-41(53-57(43)40-14-6-12-37-35(40)10-8-26-51-37)46(47,48)24-23-45(3,4)30-15-19-32(20-16-30)64(59,60)54-42-27-38(44(49)58)52-56(42)39-13-5-11-36-34(39)9-7-25-50-36/h5-22,25-29,54-55H,23-24H2,1-4H3,(H2,49,58).
What are the key properties of 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide?
5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide has a molecular weight of 920.04 g/mol, XLogP of 8.49, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5,5-difluoro-2-methyl-5-[5-[(4-propan-2-yloxyphenyl)sulfonylamino]-1-quinolin-5-ylpyrazol-3-yl]pentan-2-yl]phenyl]sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide is sourced from PubChem (CID 123332917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).