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

C21H29F2N3O2 — CID 44589701

IUPAC[(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)c1cc(C(C)C)n(C[C@@H](OC(=O)Nc2ccc(F)cc2F)C(C)C)n1
InChIInChI=1S/C21H29F2N3O2/c1-12(2)18-10-19(13(3)4)26(25-18)11-20(14(5)6)28-21(27)24-17-8-7-15(22)9-16(17)23/h7-10,12-14,20H,11H2,1-6H3,(H,24,27)/t20-/m1/s1
InChIKeyRLKOMGUMFVQLIM-HXUWFJFHSA-N
MW393.48 g/mol
LogP5.68
Rot. Bonds7

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

[(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589701) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589701
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name[(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)c1cc(C(C)C)n(C[C@@H](OC(=O)Nc2ccc(F)cc2F)C(C)C)n1
InChIInChI=1S/C21H29F2N3O2/c1-12(2)18-10-19(13(3)4)26(25-18)11-20(14(5)6)28-21(27)24-17-8-7-15(22)9-16(17)23/h7-10,12-14,20H,11H2,1-6H3,(H,24,27)/t20-/m1/s1
InChIKeyRLKOMGUMFVQLIM-HXUWFJFHSA-N
XLogP5.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589662
1-chloropropan-2-yl N-(2,4-difluorophenyl)carbamate
CID 107896058
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739165
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353461
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
N-(2,4-difluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 32738959
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 46623729
1-(2,4-difluorophenyl)-3-(2-fluoro-4-propan-2-ylphenyl)urea
CID 146780735
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate
CID 8890200
2-[(2,4-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62627122
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589701) is [(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate is CC(C)c1cc(C(C)C)n(C[C@@H](OC(=O)Nc2ccc(F)cc2F)C(C)C)n1.
What is the InChIKey of [(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is RLKOMGUMFVQLIM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-12(2)18-10-19(13(3)4)26(25-18)11-20(14(5)6)28-21(27)24-17-8-7-15(22)9-16(17)23/h7-10,12-14,20H,11H2,1-6H3,(H,24,27)/t20-/m1/s1.
What are the key properties of [(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 393.48 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).