N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C27H31FN8O2S — CID 170635955

IUPACN-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCCC23CCC3)cc1NC(=O)c1cnn2cc(-c3cnn(CCF)c3)sc12
InChIInChI=1S/C27H31FN8O2S/c1-18-22(12-19(13-30-18)24(37)29-8-11-34-9-3-6-27(34)4-2-5-27)33-25(38)21-15-32-36-17-23(39-26(21)36)20-14-31-35(16-20)10-7-28/h12-17H,2-11H2,1H3,(H,29,37)(H,33,38)
InChIKeyJPLLHKFEOAPZSP-UHFFFAOYSA-N
MW550.66 g/mol
LogP3.93
Rot. Bonds9

About N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 170635955) has the molecular formula C27H31FN8O2S and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID170635955
Molecular FormulaC27H31FN8O2S
Molecular Weight550.66 g/mol
Exact Mass550.23
IUPAC NameN-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCCC23CCC3)cc1NC(=O)c1cnn2cc(-c3cnn(CCF)c3)sc12
InChIInChI=1S/C27H31FN8O2S/c1-18-22(12-19(13-30-18)24(37)29-8-11-34-9-3-6-27(34)4-2-5-27)33-25(38)21-15-32-36-17-23(39-26(21)36)20-14-31-35(16-20)10-7-28/h12-17H,2-11H2,1H3,(H,29,37)(H,33,38)
InChIKeyJPLLHKFEOAPZSP-UHFFFAOYSA-N
XLogP3.93
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The IUPAC name of N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 170635955) is N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.
What is the SMILES notation for N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The canonical SMILES for N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(C(=O)NCCN2CCCC23CCC3)cc1NC(=O)c1cnn2cc(-c3cnn(CCF)c3)sc12.
What is the InChIKey of N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is JPLLHKFEOAPZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2S/c1-18-22(12-19(13-30-18)24(37)29-8-11-34-9-3-6-27(34)4-2-5-27)33-25(38)21-15-32-36-17-23(39-26(21)36)20-14-31-35(16-20)10-7-28/h12-17H,2-11H2,1H3,(H,29,37)(H,33,38).
What are the key properties of N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 170635955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).