prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C23H25F3N4O3 — CID 89300616

IUPACprop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@H](CC(=O)N1CC(n2ccc(C3CC3)n2)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H25F3N4O3/c1-13(2)33-23(32)27-16(7-15-8-19(25)20(26)10-18(15)24)9-22(31)29-11-17(12-29)30-6-5-21(28-30)14-3-4-14/h5-6,8,10,14,16-17H,1,3-4,7,9,11-12H2,2H3,(H,27,32)/t16-/m1/s1
InChIKeyZKCUDOAYNSHVRW-MRXNPFEDSA-N
MW462.47 g/mol
LogP3.82
Rot. Bonds8

About prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 89300616) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID89300616
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Nameprop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@H](CC(=O)N1CC(n2ccc(C3CC3)n2)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H25F3N4O3/c1-13(2)33-23(32)27-16(7-15-8-19(25)20(26)10-18(15)24)9-22(31)29-11-17(12-29)30-6-5-21(28-30)14-3-4-14/h5-6,8,10,14,16-17H,1,3-4,7,9,11-12H2,2H3,(H,27,32)/t16-/m1/s1
InChIKeyZKCUDOAYNSHVRW-MRXNPFEDSA-N
XLogP3.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 89300616) is prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is C=C(C)OC(=O)N[C@@H](CC(=O)N1CC(n2ccc(C3CC3)n2)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is ZKCUDOAYNSHVRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-13(2)33-23(32)27-16(7-15-8-19(25)20(26)10-18(15)24)9-22(31)29-11-17(12-29)30-6-5-21(28-30)14-3-4-14/h5-6,8,10,14,16-17H,1,3-4,7,9,11-12H2,2H3,(H,27,32)/t16-/m1/s1.
What are the key properties of prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 462.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 89300616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).