N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C32H28FN5O4S — CID 46205182

IUPACN-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N5CCC6(CC6)C5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H28FN5O4S/c1-19-27(31(41)38(36(19)2)21-6-4-3-5-7-21)29(39)35-20-8-9-24(22(33)16-20)42-25-10-14-34-23-17-26(43-28(23)25)30(40)37-15-13-32(18-37)11-12-32/h3-10,14,16-17H,11-13,15,18H2,1-2H3,(H,35,39)
InChIKeyUWXUKKHFCYMWNN-UHFFFAOYSA-N
MW597.67 g/mol
LogP5.90
Rot. Bonds6

About N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 46205182) has the molecular formula C32H28FN5O4S and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID46205182
Molecular FormulaC32H28FN5O4S
Molecular Weight597.67 g/mol
Exact Mass597.18
IUPAC NameN-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N5CCC6(CC6)C5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H28FN5O4S/c1-19-27(31(41)38(36(19)2)21-6-4-3-5-7-21)29(39)35-20-8-9-24(22(33)16-20)42-25-10-14-34-23-17-26(43-28(23)25)30(40)37-15-13-32(18-37)11-12-32/h3-10,14,16-17H,11-13,15,18H2,1-2H3,(H,35,39)
InChIKeyUWXUKKHFCYMWNN-UHFFFAOYSA-N
XLogP5.90
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 46205182) is N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(C(=O)N5CCC6(CC6)C5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is UWXUKKHFCYMWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4S/c1-19-27(31(41)38(36(19)2)21-6-4-3-5-7-21)29(39)35-20-8-9-24(22(33)16-20)42-25-10-14-34-23-17-26(43-28(23)25)30(40)37-15-13-32(18-37)11-12-32/h3-10,14,16-17H,11-13,15,18H2,1-2H3,(H,35,39).
What are the key properties of N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-azaspiro[2.4]heptane-5-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 46205182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).