2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate

C14H17F4N3O2 — CID 169169301

IUPAC2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate
SMILESCn1nc([C@H]2CC2(F)F)c(C2CCC2)c1NC(=O)OCC(F)F
InChIInChI=1S/C14H17F4N3O2/c1-21-12(19-13(22)23-6-9(15)16)10(7-3-2-4-7)11(20-21)8-5-14(8,17)18/h7-9H,2-6H2,1H3,(H,19,22)/t8-/m1/s1
InChIKeyBAPIIMOLBUOZKT-MRVPVSSYSA-N
MW335.30 g/mol
LogP3.62
Rot. Bonds5

About 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate

2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate (PubChem CID 169169301) has the molecular formula C14H17F4N3O2 and a molecular weight of 335.30 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate
PubChem CID169169301
Molecular FormulaC14H17F4N3O2
Molecular Weight335.30 g/mol
Exact Mass335.13
IUPAC Name2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate
SMILESCn1nc([C@H]2CC2(F)F)c(C2CCC2)c1NC(=O)OCC(F)F
InChIInChI=1S/C14H17F4N3O2/c1-21-12(19-13(22)23-6-9(15)16)10(7-3-2-4-7)11(20-21)8-5-14(8,17)18/h7-9H,2-6H2,1H3,(H,19,22)/t8-/m1/s1
InChIKeyBAPIIMOLBUOZKT-MRVPVSSYSA-N
XLogP3.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate (CID 169169301) is 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate is Cn1nc([C@H]2CC2(F)F)c(C2CCC2)c1NC(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate?
The InChIKey is BAPIIMOLBUOZKT-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17F4N3O2/c1-21-12(19-13(22)23-6-9(15)16)10(7-3-2-4-7)11(20-21)8-5-14(8,17)18/h7-9H,2-6H2,1H3,(H,19,22)/t8-/m1/s1.
What are the key properties of 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate?
2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate has a molecular weight of 335.30 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 169169301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).