[(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone

C25H28N4O2 — CID 42647032

IUPAC[(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone
SMILESCn1cc(-c2ccccc2[C@@H]2CNC[C@H]2C(=O)N2CCOC[C@@H]2c2ccccc2)cn1
InChIInChI=1S/C25H28N4O2/c1-28-16-19(13-27-28)20-9-5-6-10-21(20)22-14-26-15-23(22)25(30)29-11-12-31-17-24(29)18-7-3-2-4-8-18/h2-10,13,16,22-24,26H,11-12,14-15,17H2,1H3/t22-,23+,24+/m0/s1
InChIKeyYELBWNWZNDDRAG-RBZQAINGSA-N
MW416.53 g/mol
LogP2.99
Rot. Bonds4

About [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone

[(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone (PubChem CID 42647032) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone
PubChem CID42647032
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name[(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone
SMILESCn1cc(-c2ccccc2[C@@H]2CNC[C@H]2C(=O)N2CCOC[C@@H]2c2ccccc2)cn1
InChIInChI=1S/C25H28N4O2/c1-28-16-19(13-27-28)20-9-5-6-10-21(20)22-14-26-15-23(22)25(30)29-11-12-31-17-24(29)18-7-3-2-4-8-18/h2-10,13,16,22-24,26H,11-12,14-15,17H2,1H3/t22-,23+,24+/m0/s1
InChIKeyYELBWNWZNDDRAG-RBZQAINGSA-N
XLogP2.99
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone?
The IUPAC name of [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone (CID 42647032) is [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone?
The canonical SMILES for [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone is Cn1cc(-c2ccccc2[C@@H]2CNC[C@H]2C(=O)N2CCOC[C@@H]2c2ccccc2)cn1.
What is the InChIKey of [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone?
The InChIKey is YELBWNWZNDDRAG-RBZQAINGSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-28-16-19(13-27-28)20-9-5-6-10-21(20)22-14-26-15-23(22)25(30)29-11-12-31-17-24(29)18-7-3-2-4-8-18/h2-10,13,16,22-24,26H,11-12,14-15,17H2,1H3/t22-,23+,24+/m0/s1.
What are the key properties of [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone?
[(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone has a molecular weight of 416.53 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone is sourced from PubChem (CID 42647032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).