[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate

C21H17FN4O3S — CID 44590721

IUPAC[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)Oc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F
InChIInChI=1S/C21H17FN4O3S/c1-12(2)25-21(28)29-17-10-13(5-6-15(17)22)16-7-8-23-20-14(11-24-26(16)20)19(27)18-4-3-9-30-18/h3-12H,1-2H3,(H,25,28)
InChIKeyTVWMVWLKTWDFCL-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.32
Rot. Bonds5

About [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate

[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate (PubChem CID 44590721) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate
PubChem CID44590721
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)Oc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F
InChIInChI=1S/C21H17FN4O3S/c1-12(2)25-21(28)29-17-10-13(5-6-15(17)22)16-7-8-23-20-14(11-24-26(16)20)19(27)18-4-3-9-30-18/h3-12H,1-2H3,(H,25,28)
InChIKeyTVWMVWLKTWDFCL-UHFFFAOYSA-N
XLogP4.32
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate?
The IUPAC name of [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate (CID 44590721) is [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate?
The canonical SMILES for [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate is CC(C)NC(=O)Oc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F.
What is the InChIKey of [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate?
The InChIKey is TVWMVWLKTWDFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-12(2)25-21(28)29-17-10-13(5-6-15(17)22)16-7-8-23-20-14(11-24-26(16)20)19(27)18-4-3-9-30-18/h3-12H,1-2H3,(H,25,28).
What are the key properties of [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate?
[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate has a molecular weight of 424.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 44590721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).