N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

C30H34FN5O4 — CID 175088255

IUPACN-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
SMILESCC(=O)NC[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C30H34FN5O4/c1-17-12-23(9-8-21(17)14-24-13-18(2)34-35-29(24)39)28(38)33-19(3)30(40)36-26(16-32-20(4)37)10-11-27(36)22-6-5-7-25(31)15-22/h5-9,12-13,15,19,26-27H,10-11,14,16H2,1-4H3,(H,32,37)(H,33,38)(H,35,39)/t19-,26-,27+/m1/s1
InChIKeyPQJOVQXIYUVTHR-MERSGSKISA-N
MW547.63 g/mol
LogP3.10
Rot. Bonds8

About N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 175088255) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
PubChem CID175088255
Molecular FormulaC30H34FN5O4
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC NameN-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
SMILESCC(=O)NC[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C30H34FN5O4/c1-17-12-23(9-8-21(17)14-24-13-18(2)34-35-29(24)39)28(38)33-19(3)30(40)36-26(16-32-20(4)37)10-11-27(36)22-6-5-7-25(31)15-22/h5-9,12-13,15,19,26-27H,10-11,14,16H2,1-4H3,(H,32,37)(H,33,38)(H,35,39)/t19-,26-,27+/m1/s1
InChIKeyPQJOVQXIYUVTHR-MERSGSKISA-N
XLogP3.10
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
The IUPAC name of N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 175088255) is N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.
What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is CC(=O)NC[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1.
What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
The InChIKey is PQJOVQXIYUVTHR-MERSGSKISA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-17-12-23(9-8-21(17)14-24-13-18(2)34-35-29(24)39)28(38)33-19(3)30(40)36-26(16-32-20(4)37)10-11-27(36)22-6-5-7-25(31)15-22/h5-9,12-13,15,19,26-27H,10-11,14,16H2,1-4H3,(H,32,37)(H,33,38)(H,35,39)/t19-,26-,27+/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 547.63 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,5S)-2-(acetamidomethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 175088255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).