tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate

C28H33FN4O3 — CID 139984467

IUPACtert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc2n(n1)CCCN2C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN4O3/c1-18(21-12-13-22(23(29)16-21)20-10-7-6-8-11-20)24-17-25-32(14-9-15-33(25)31-24)26(34)19(2)30-27(35)36-28(3,4)5/h6-8,10-13,16-19H,9,14-15H2,1-5H3,(H,30,35)/t18?,19-/m1/s1
InChIKeyRVLWBOFTRZEWIT-MUMRKEEXSA-N
MW492.60 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 139984467) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate
PubChem CID139984467
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Nametert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc2n(n1)CCCN2C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN4O3/c1-18(21-12-13-22(23(29)16-21)20-10-7-6-8-11-20)24-17-25-32(14-9-15-33(25)31-24)26(34)19(2)30-27(35)36-28(3,4)5/h6-8,10-13,16-19H,9,14-15H2,1-5H3,(H,30,35)/t18?,19-/m1/s1
InChIKeyRVLWBOFTRZEWIT-MUMRKEEXSA-N
XLogP5.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate (CID 139984467) is tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc2n(n1)CCCN2C(=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is RVLWBOFTRZEWIT-MUMRKEEXSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-18(21-12-13-22(23(29)16-21)20-10-7-6-8-11-20)24-17-25-32(14-9-15-33(25)31-24)26(34)19(2)30-27(35)36-28(3,4)5/h6-8,10-13,16-19H,9,14-15H2,1-5H3,(H,30,35)/t18?,19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 492.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139984467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).