N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C34H35FN6O5S — CID 44515907

IUPACN-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N5CCN(C)CC5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O
InChIInChI=1S/C34H35FN6O5S/c1-21-29(33(44)41(23-8-6-5-7-9-23)40(21)20-34(2,3)45)31(42)37-22-10-11-26(24(35)18-22)46-27-12-13-36-25-19-28(47-30(25)27)32(43)39-16-14-38(4)15-17-39/h5-13,18-19,45H,14-17,20H2,1-4H3,(H,37,42)
InChIKeyFHECOQJNQDTJEQ-UHFFFAOYSA-N
MW658.76 g/mol
LogP4.90
Rot. Bonds8

About N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 44515907) has the molecular formula C34H35FN6O5S and a molecular weight of 658.76 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID44515907
Molecular FormulaC34H35FN6O5S
Molecular Weight658.76 g/mol
Exact Mass658.24
IUPAC NameN-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N5CCN(C)CC5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O
InChIInChI=1S/C34H35FN6O5S/c1-21-29(33(44)41(23-8-6-5-7-9-23)40(21)20-34(2,3)45)31(42)37-22-10-11-26(24(35)18-22)46-27-12-13-36-25-19-28(47-30(25)27)32(43)39-16-14-38(4)15-17-39/h5-13,18-19,45H,14-17,20H2,1-4H3,(H,37,42)
InChIKeyFHECOQJNQDTJEQ-UHFFFAOYSA-N
XLogP4.90
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.76
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 44515907) is N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N5CCN(C)CC5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O.
What is the InChIKey of N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is FHECOQJNQDTJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O5S/c1-21-29(33(44)41(23-8-6-5-7-9-23)40(21)20-34(2,3)45)31(42)37-22-10-11-26(24(35)18-22)46-27-12-13-36-25-19-28(47-30(25)27)32(43)39-16-14-38(4)15-17-39/h5-13,18-19,45H,14-17,20H2,1-4H3,(H,37,42).
What are the key properties of N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 658.76 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 44515907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).