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

C21H21FN4O4 — CID 59460588

IUPACtert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)nc2c(F)cnn12
InChIInChI=1S/C21H21FN4O4/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/h4-7,9-10,16-17,27H,8H2,1-3H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyYZVABCAOTGFMMB-SJORKVTESA-N
MW412.42 g/mol
LogP2.21
Rot. Bonds3

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

tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 59460588) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID59460588
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Nametert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)nc2c(F)cnn12
InChIInChI=1S/C21H21FN4O4/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/h4-7,9-10,16-17,27H,8H2,1-3H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyYZVABCAOTGFMMB-SJORKVTESA-N
XLogP2.21
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 59460588) is tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)c1cc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)nc2c(F)cnn12.
What is the InChIKey of tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is YZVABCAOTGFMMB-SJORKVTESA-N. The full InChI is InChI=1S/C21H21FN4O4/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/h4-7,9-10,16-17,27H,8H2,1-3H3,(H,25,28)/t16-,17+/m1/s1.
What are the key properties of tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
tert-butyl 3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 2.21, 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-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 59460588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).