N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide

C29H31F3N4O4 — CID 44512067

IUPACN-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1CCN(c2ccc(C(F)(F)F)c(-n3nc(-c4cc(OC)cc(OC)c4)c4c(c3=O)CCC4)c2)C1
InChIInChI=1S/C29H31F3N4O4/c1-4-26(37)33-18-10-11-35(16-18)19-8-9-24(29(30,31)32)25(14-19)36-28(38)23-7-5-6-22(23)27(34-36)17-12-20(39-2)15-21(13-17)40-3/h8-9,12-15,18H,4-7,10-11,16H2,1-3H3,(H,33,37)/t18-/m1/s1
InChIKeyHRWXUZFIQHTQDL-GOSISDBHSA-N
MW556.59 g/mol
LogP4.53
Rot. Bonds7

About N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide

N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide (PubChem CID 44512067) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
PubChem CID44512067
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC NameN-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1CCN(c2ccc(C(F)(F)F)c(-n3nc(-c4cc(OC)cc(OC)c4)c4c(c3=O)CCC4)c2)C1
InChIInChI=1S/C29H31F3N4O4/c1-4-26(37)33-18-10-11-35(16-18)19-8-9-24(29(30,31)32)25(14-19)36-28(38)23-7-5-6-22(23)27(34-36)17-12-20(39-2)15-21(13-17)40-3/h8-9,12-15,18H,4-7,10-11,16H2,1-3H3,(H,33,37)/t18-/m1/s1
InChIKeyHRWXUZFIQHTQDL-GOSISDBHSA-N
XLogP4.53
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide (CID 44512067) is N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide is CCC(=O)N[C@@H]1CCN(c2ccc(C(F)(F)F)c(-n3nc(-c4cc(OC)cc(OC)c4)c4c(c3=O)CCC4)c2)C1.
What is the InChIKey of N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide?
The InChIKey is HRWXUZFIQHTQDL-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-4-26(37)33-18-10-11-35(16-18)19-8-9-24(29(30,31)32)25(14-19)36-28(38)23-7-5-6-22(23)27(34-36)17-12-20(39-2)15-21(13-17)40-3/h8-9,12-15,18H,4-7,10-11,16H2,1-3H3,(H,33,37)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide?
N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide has a molecular weight of 556.59 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-[1-(3,5-dimethoxyphenyl)-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyridazin-3-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 44512067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).