1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H23FN4O3S — CID 135241444

IUPAC1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1C(F)CCC2
InChIInChI=1S/C20H23FN4O3S/c21-16-8-3-9-25-19(16)17(11-22-25)29(27,28)24-20(26)23-18-14-6-1-4-12(14)10-13-5-2-7-15(13)18/h10-11,16H,1-9H2,(H2,23,24,26)
InChIKeyNGNWWCOPQFNQHT-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.18
Rot. Bonds3

About 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 135241444) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID135241444
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1C(F)CCC2
InChIInChI=1S/C20H23FN4O3S/c21-16-8-3-9-25-19(16)17(11-22-25)29(27,28)24-20(26)23-18-14-6-1-4-12(14)10-13-5-2-7-15(13)18/h10-11,16H,1-9H2,(H2,23,24,26)
InChIKeyNGNWWCOPQFNQHT-UHFFFAOYSA-N
XLogP3.18
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 135241444) is 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1C(F)CCC2.
What is the InChIKey of 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is NGNWWCOPQFNQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c21-16-8-3-9-25-19(16)17(11-22-25)29(27,28)24-20(26)23-18-14-6-1-4-12(14)10-13-5-2-7-15(13)18/h10-11,16H,1-9H2,(H2,23,24,26).
What are the key properties of 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 418.49 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 135241444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).