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

C21H27F2N3O2 — CID 44589664

IUPAC[(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)c1cc(C(C)C)n([C@@H]2CCC[C@H]2OC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C21H27F2N3O2/c1-12(2)17-11-19(13(3)4)26(25-17)18-6-5-7-20(18)28-21(27)24-16-9-8-14(22)10-15(16)23/h8-13,18,20H,5-7H2,1-4H3,(H,24,27)/t18-,20-/m1/s1
InChIKeyQUNOHFCJLNCUBX-UYAOXDASSA-N
MW391.46 g/mol
LogP5.75
Rot. Bonds5

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

[(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589664) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is [(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589664
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name[(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)c1cc(C(C)C)n([C@@H]2CCC[C@H]2OC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C21H27F2N3O2/c1-12(2)17-11-19(13(3)4)26(25-17)18-6-5-7-20(18)28-21(27)24-16-9-8-14(22)10-15(16)23/h8-13,18,20H,5-7H2,1-4H3,(H,24,27)/t18-,20-/m1/s1
InChIKeyQUNOHFCJLNCUBX-UYAOXDASSA-N
XLogP5.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.46
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate (CID 44589664) is [(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate is CC(C)c1cc(C(C)C)n([C@@H]2CCC[C@H]2OC(=O)Nc2ccc(F)cc2F)n1.
What is the InChIKey of [(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is QUNOHFCJLNCUBX-UYAOXDASSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-12(2)17-11-19(13(3)4)26(25-17)18-6-5-7-20(18)28-21(27)24-16-9-8-14(22)10-15(16)23/h8-13,18,20H,5-7H2,1-4H3,(H,24,27)/t18-,20-/m1/s1.
What are the key properties of [(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate?
[(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 391.46 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[3,5-di(propan-2-yl)pyrazol-1-yl]cyclopentyl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).