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

C21H18FN5O2S — CID 42629483

IUPAC1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F
InChIInChI=1S/C21H18FN5O2S/c1-12(2)25-21(29)26-16-10-13(5-6-15(16)22)17-7-8-23-20-14(11-24-27(17)20)19(28)18-4-3-9-30-18/h3-12H,1-2H3,(H2,25,26,29)
InChIKeyCTHKZMMTDFSHPS-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.36
Rot. Bonds5

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

1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea (PubChem CID 42629483) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea
PubChem CID42629483
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F
InChIInChI=1S/C21H18FN5O2S/c1-12(2)25-21(29)26-16-10-13(5-6-15(16)22)17-7-8-23-20-14(11-24-27(17)20)19(28)18-4-3-9-30-18/h3-12H,1-2H3,(H2,25,26,29)
InChIKeyCTHKZMMTDFSHPS-UHFFFAOYSA-N
XLogP4.36
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Indiplon
CID 6450813
US10100058, Example 145
CID 134540190
Lorediplon
CID 12004146
N-[(1R,2S)-2-aminocyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 59603842
Mark-IN-4
CID 68776463
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]thiophene-3-carboxamide
CID 89913832
US10100058, Example 162
CID 134539487
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 211
CID 134539877
US10100058, Example 229
CID 134539886
US10100058, Example 141
CID 134539903

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea (CID 42629483) is 1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is CTHKZMMTDFSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-12(2)25-21(29)26-16-10-13(5-6-15(16)22)17-7-8-23-20-14(11-24-27(17)20)19(28)18-4-3-9-30-18/h3-12H,1-2H3,(H2,25,26,29).
What are the key properties of 1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea?
1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 423.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 42629483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).