(2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide

C21H23F4N3O — CID 172633618

IUPAC(2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide
SMILESC[C@H](C(=O)Nc1nn(C)c(-c2cc(F)cc(F)c2)c1C1CCC1)C1CC(F)(F)C1
InChIInChI=1S/C21H23F4N3O/c1-11(14-9-21(24,25)10-14)20(29)26-19-17(12-4-3-5-12)18(28(2)27-19)13-6-15(22)8-16(23)7-13/h6-8,11-12,14H,3-5,9-10H2,1-2H3,(H,26,27,29)/t11-/m0/s1
InChIKeyAHJWBIGHBSADPG-NSHDSACASA-N
MW409.43 g/mol
LogP5.25
Rot. Bonds5

About (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide

(2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide (PubChem CID 172633618) has the molecular formula C21H23F4N3O and a molecular weight of 409.43 g/mol. Its IUPAC name is (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide
PubChem CID172633618
Molecular FormulaC21H23F4N3O
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Name(2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide
SMILESC[C@H](C(=O)Nc1nn(C)c(-c2cc(F)cc(F)c2)c1C1CCC1)C1CC(F)(F)C1
InChIInChI=1S/C21H23F4N3O/c1-11(14-9-21(24,25)10-14)20(29)26-19-17(12-4-3-5-12)18(28(2)27-19)13-6-15(22)8-16(23)7-13/h6-8,11-12,14H,3-5,9-10H2,1-2H3,(H,26,27,29)/t11-/m0/s1
InChIKeyAHJWBIGHBSADPG-NSHDSACASA-N
XLogP5.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide?
The IUPAC name of (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide (CID 172633618) is (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide.
What is the SMILES notation for (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide?
The canonical SMILES for (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide is C[C@H](C(=O)Nc1nn(C)c(-c2cc(F)cc(F)c2)c1C1CCC1)C1CC(F)(F)C1.
What is the InChIKey of (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide?
The InChIKey is AHJWBIGHBSADPG-NSHDSACASA-N. The full InChI is InChI=1S/C21H23F4N3O/c1-11(14-9-21(24,25)10-14)20(29)26-19-17(12-4-3-5-12)18(28(2)27-19)13-6-15(22)8-16(23)7-13/h6-8,11-12,14H,3-5,9-10H2,1-2H3,(H,26,27,29)/t11-/m0/s1.
What are the key properties of (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide?
(2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide has a molecular weight of 409.43 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide is sourced from PubChem (CID 172633618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).