2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide

C21H25F2N5O4 — CID 68898603

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)N2CCCC2CO)[nH]n1
InChIInChI=1S/C21H25F2N5O4/c1-2-16(24-19(30)8-12-6-13(22)9-14(23)7-12)20(31)25-18-10-17(26-27-18)21(32)28-5-3-4-15(28)11-29/h6-7,9-10,15-16,29H,2-5,8,11H2,1H3,(H,24,30)(H2,25,26,27,31)
InChIKeyIBOSSGFXRMQQTE-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.36
Rot. Bonds8

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide (PubChem CID 68898603) has the molecular formula C21H25F2N5O4 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide
PubChem CID68898603
Molecular FormulaC21H25F2N5O4
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)N2CCCC2CO)[nH]n1
InChIInChI=1S/C21H25F2N5O4/c1-2-16(24-19(30)8-12-6-13(22)9-14(23)7-12)20(31)25-18-10-17(26-27-18)21(32)28-5-3-4-15(28)11-29/h6-7,9-10,15-16,29H,2-5,8,11H2,1H3,(H,24,30)(H2,25,26,27,31)
InChIKeyIBOSSGFXRMQQTE-UHFFFAOYSA-N
XLogP1.36
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 46228531
CID 46228531
CID 66739058
CID 66739058
CID 91888060
CID 91888060
CID 71998623
CID 71998623
CID 91631956
CID 91631956
CID 91887993
CID 91887993
CID 91888063
CID 91888063
CID 91888078
CID 91888078
CID 91904888
CID 91904888
CID 91904892
CID 91904892
CID 91914558
CID 91914558
CID 91914570
CID 91914570

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide (CID 68898603) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide is CCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)N2CCCC2CO)[nH]n1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide?
The InChIKey is IBOSSGFXRMQQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O4/c1-2-16(24-19(30)8-12-6-13(22)9-14(23)7-12)20(31)25-18-10-17(26-27-18)21(32)28-5-3-4-15(28)11-29/h6-7,9-10,15-16,29H,2-5,8,11H2,1H3,(H,24,30)(H2,25,26,27,31).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide has a molecular weight of 449.46 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide is sourced from PubChem (CID 68898603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).