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

C19H16FN5O3S — CID 67003717

IUPAC2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3[nH]2)cn1
InChIInChI=1S/C19H16FN5O3S/c20-12-6-21-17-11(4-13(24-17)10-5-23-25(8-10)9-15(26)27)16(12)14-7-22-18(29-14)19(28)2-1-3-19/h4-8,28H,1-3,9H2,(H,21,24)(H,26,27)
InChIKeyQZFIBIQMQLABMC-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.15
Rot. Bonds5

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]acetic acid

2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetic acid (PubChem CID 67003717) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 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]acetic acid.

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]acetic acid
PubChem CID67003717
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
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]acetic acid
SMILESO=C(O)Cn1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3[nH]2)cn1
InChIInChI=1S/C19H16FN5O3S/c20-12-6-21-17-11(4-13(24-17)10-5-23-25(8-10)9-15(26)27)16(12)14-7-22-18(29-14)19(28)2-1-3-19/h4-8,28H,1-3,9H2,(H,21,24)(H,26,27)
InChIKeyQZFIBIQMQLABMC-UHFFFAOYSA-N
XLogP3.15
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetic acid with MolForge

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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]acetic acid?
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]acetic acid (CID 67003717) 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]acetic acid.
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]acetic acid?
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]acetic acid is O=C(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]acetic acid?
The InChIKey is QZFIBIQMQLABMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c20-12-6-21-17-11(4-13(24-17)10-5-23-25(8-10)9-15(26)27)16(12)14-7-22-18(29-14)19(28)2-1-3-19/h4-8,28H,1-3,9H2,(H,21,24)(H,26,27).
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]acetic acid?
2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetic acid has a molecular weight of 413.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]acetic acid is sourced from PubChem (CID 67003717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).