[(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate

C20H27F2N3O2 — CID 44589663

IUPAC[(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)c1cc(C(C)C)n([C@@H](C)[C@@H](C)OC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C20H27F2N3O2/c1-11(2)18-10-19(12(3)4)25(24-18)13(5)14(6)27-20(26)23-17-8-7-15(21)9-16(17)22/h7-14H,1-6H3,(H,23,26)/t13-,14+/m0/s1
InChIKeyFYXUMHJKKLDQRY-UONOGXRCSA-N
MW379.45 g/mol
LogP5.61
Rot. Bonds6

About [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate

[(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589663) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589663
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Name[(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)c1cc(C(C)C)n([C@@H](C)[C@@H](C)OC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C20H27F2N3O2/c1-11(2)18-10-19(12(3)4)25(24-18)13(5)14(6)27-20(26)23-17-8-7-15(21)9-16(17)22/h7-14H,1-6H3,(H,23,26)/t13-,14+/m0/s1
InChIKeyFYXUMHJKKLDQRY-UONOGXRCSA-N
XLogP5.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589663) is [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is CC(C)c1cc(C(C)C)n([C@@H](C)[C@@H](C)OC(=O)Nc2ccc(F)cc2F)n1.
What is the InChIKey of [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is FYXUMHJKKLDQRY-UONOGXRCSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-11(2)18-10-19(12(3)4)25(24-18)13(5)14(6)27-20(26)23-17-8-7-15(21)9-16(17)22/h7-14H,1-6H3,(H,23,26)/t13-,14+/m0/s1.
What are the key properties of [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 379.45 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).