tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

C21H23FN4O4 — CID 71178386

IUPACtert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(=O)NC2C3C=CC=CC3C[C@H]2O)nc2c(F)cnn12
InChIInChI=1S/C21H23FN4O4/c1-21(2,3)30-20(29)15-9-14(24-18-13(22)10-23-26(15)18)19(28)25-17-12-7-5-4-6-11(12)8-16(17)27/h4-7,9-12,16-17,27H,8H2,1-3H3,(H,25,28)/t11?,12?,16-,17?/m1/s1
InChIKeyPYFVWCMWEUOQJP-HCTXYCSMSA-N
MW414.44 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 71178386) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID71178386
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Nametert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(=O)NC2C3C=CC=CC3C[C@H]2O)nc2c(F)cnn12
InChIInChI=1S/C21H23FN4O4/c1-21(2,3)30-20(29)15-9-14(24-18-13(22)10-23-26(15)18)19(28)25-17-12-7-5-4-6-11(12)8-16(17)27/h4-7,9-12,16-17,27H,8H2,1-3H3,(H,25,28)/t11?,12?,16-,17?/m1/s1
InChIKeyPYFVWCMWEUOQJP-HCTXYCSMSA-N
XLogP2.05
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 71178386) is tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)c1cc(C(=O)NC2C3C=CC=CC3C[C@H]2O)nc2c(F)cnn12.
What is the InChIKey of tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is PYFVWCMWEUOQJP-HCTXYCSMSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-21(2,3)30-20(29)15-9-14(24-18-13(22)10-23-26(15)18)19(28)25-17-12-7-5-4-6-11(12)8-16(17)27/h4-7,9-12,16-17,27H,8H2,1-3H3,(H,25,28)/t11?,12?,16-,17?/m1/s1.
What are the key properties of tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 71178386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).