(2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide

C22H32FN5O4 — CID 53251229

IUPAC(2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide
SMILESCCC(=O)N[C@@H](CC1(C)CCCC1)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CC(F)C1
InChIInChI=1S/C22H32FN5O4/c1-4-17(29)24-15(13-21(2)8-5-6-9-21)19(31)26-22(11-14(23)12-22)18(30)20(32)25-16-7-10-28(3)27-16/h7,10,14-15H,4-6,8-9,11-13H2,1-3H3,(H,24,29)(H,26,31)(H,25,27,32)/t14?,15-,22?/m0/s1
InChIKeyAETCHVUGDIHGOH-HVPFBLEYSA-N
MW449.53 g/mol
LogP1.78
Rot. Bonds9

About (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide

(2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide (PubChem CID 53251229) has the molecular formula C22H32FN5O4 and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide
PubChem CID53251229
Molecular FormulaC22H32FN5O4
Molecular Weight449.53 g/mol
Exact Mass449.24
IUPAC Name(2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide
SMILESCCC(=O)N[C@@H](CC1(C)CCCC1)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CC(F)C1
InChIInChI=1S/C22H32FN5O4/c1-4-17(29)24-15(13-21(2)8-5-6-9-21)19(31)26-22(11-14(23)12-22)18(30)20(32)25-16-7-10-28(3)27-16/h7,10,14-15H,4-6,8-9,11-13H2,1-3H3,(H,24,29)(H,26,31)(H,25,27,32)/t14?,15-,22?/m0/s1
InChIKeyAETCHVUGDIHGOH-HVPFBLEYSA-N
XLogP1.78
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide?
The IUPAC name of (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide (CID 53251229) is (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide.
What is the SMILES notation for (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide?
The canonical SMILES for (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide is CCC(=O)N[C@@H](CC1(C)CCCC1)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CC(F)C1.
What is the InChIKey of (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide?
The InChIKey is AETCHVUGDIHGOH-HVPFBLEYSA-N. The full InChI is InChI=1S/C22H32FN5O4/c1-4-17(29)24-15(13-21(2)8-5-6-9-21)19(31)26-22(11-14(23)12-22)18(30)20(32)25-16-7-10-28(3)27-16/h7,10,14-15H,4-6,8-9,11-13H2,1-3H3,(H,24,29)(H,26,31)(H,25,27,32)/t14?,15-,22?/m0/s1.
What are the key properties of (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide?
(2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide has a molecular weight of 449.53 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-fluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]-3-(1-methylcyclopentyl)-2-(propanoylamino)propanamide is sourced from PubChem (CID 53251229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).