1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C24H31N5O2 — CID 71451939

IUPAC1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C24H31N5O2/c30-23(10-6-9-18-7-2-1-3-8-18)28-16-20(29-17-21(25-26-29)19-11-12-19)15-22(28)24(31)27-13-4-5-14-27/h1-3,7-8,17,19-20,22H,4-6,9-16H2/t20-,22-/m0/s1
InChIKeyVBMSSHPBPUWMQA-UNMCSNQZSA-N
MW421.55 g/mol
LogP2.94
Rot. Bonds7

About 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 71451939) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID71451939
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C24H31N5O2/c30-23(10-6-9-18-7-2-1-3-8-18)28-16-20(29-17-21(25-26-29)19-11-12-19)15-22(28)24(31)27-13-4-5-14-27/h1-3,7-8,17,19-20,22H,4-6,9-16H2/t20-,22-/m0/s1
InChIKeyVBMSSHPBPUWMQA-UNMCSNQZSA-N
XLogP2.94
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one 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

1-[(2s,4s)-4-[4-(4-Fluorophenyl)-1,2,3-Triazol-1-Yl]-2-Pyrrolidin-1-Ylcarbonyl-Pyrrolidin-1-Yl]-4-Phenyl-Butan-1-One
CID 70789754
1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 71450088
4-phenyl-1-[(2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71451900
1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71451901
tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate
CID 71451902
4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71453723
1-[(2S,4S)-4-(4-cyclohexyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71453762
4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71455456
tert-butyl N-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
CID 71457237
1-[(2S,4S)-4-[4-(4-bromophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71457238
1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71457240
1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71459090

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 71451939) is 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is VBMSSHPBPUWMQA-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H31N5O2/c30-23(10-6-9-18-7-2-1-3-8-18)28-16-20(29-17-21(25-26-29)19-11-12-19)15-22(28)24(31)27-13-4-5-14-27/h1-3,7-8,17,19-20,22H,4-6,9-16H2/t20-,22-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 421.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 71451939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).