2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide

C20H19FN6O4S2 — CID 67003576

IUPAC2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)Cn1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3[nH]2)cn1
InChIInChI=1S/C20H19FN6O4S2/c1-33(30,31)26-16(28)10-27-9-11(6-24-27)14-5-12-17(13(21)7-22-18(12)25-14)15-8-23-19(32-15)20(29)3-2-4-20/h5-9,29H,2-4,10H2,1H3,(H,22,25)(H,26,28)
InChIKeyZPOSELDVFAFQEU-UHFFFAOYSA-N
MW490.54 g/mol
LogP2.14
Rot. Bonds6

About 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide

2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide (PubChem CID 67003576) has the molecular formula C20H19FN6O4S2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide
PubChem CID67003576
Molecular FormulaC20H19FN6O4S2
Molecular Weight490.54 g/mol
Exact Mass490.09
IUPAC Name2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)Cn1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3[nH]2)cn1
InChIInChI=1S/C20H19FN6O4S2/c1-33(30,31)26-16(28)10-27-9-11(6-24-27)14-5-12-17(13(21)7-22-18(12)25-14)15-8-23-19(32-15)20(29)3-2-4-20/h5-9,29H,2-4,10H2,1H3,(H,22,25)(H,26,28)
InChIKeyZPOSELDVFAFQEU-UHFFFAOYSA-N
XLogP2.14
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide (CID 67003576) is 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)Cn1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3[nH]2)cn1.
What is the InChIKey of 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide?
The InChIKey is ZPOSELDVFAFQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O4S2/c1-33(30,31)26-16(28)10-27-9-11(6-24-27)14-5-12-17(13(21)7-22-18(12)25-14)15-8-23-19(32-15)20(29)3-2-4-20/h5-9,29H,2-4,10H2,1H3,(H,22,25)(H,26,28).
What are the key properties of 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide?
2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide has a molecular weight of 490.54 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 67003576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).