1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one

C26H36FN5O4 — CID 175789241

IUPAC1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1c(C2CCN(C(=O)CN3CCOCC3)C2)nn(C(=O)C(C)(C)C)c1NCc1ccc(F)cc1
InChIInChI=1S/C26H36FN5O4/c1-26(2,3)25(34)32-24(28-15-18-5-7-20(27)8-6-18)23(35-4)22(29-32)19-9-10-31(16-19)21(33)17-30-11-13-36-14-12-30/h5-8,19,28H,9-17H2,1-4H3
InChIKeyLERONRRZTDWRER-UHFFFAOYSA-N
MW501.60 g/mol
LogP2.98
Rot. Bonds7

About 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 175789241) has the molecular formula C26H36FN5O4 and a molecular weight of 501.60 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID175789241
Molecular FormulaC26H36FN5O4
Molecular Weight501.60 g/mol
Exact Mass501.28
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1c(C2CCN(C(=O)CN3CCOCC3)C2)nn(C(=O)C(C)(C)C)c1NCc1ccc(F)cc1
InChIInChI=1S/C26H36FN5O4/c1-26(2,3)25(34)32-24(28-15-18-5-7-20(27)8-6-18)23(35-4)22(29-32)19-9-10-31(16-19)21(33)17-30-11-13-36-14-12-30/h5-8,19,28H,9-17H2,1-4H3
InChIKeyLERONRRZTDWRER-UHFFFAOYSA-N
XLogP2.98
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 175789241) is 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one is COc1c(C2CCN(C(=O)CN3CCOCC3)C2)nn(C(=O)C(C)(C)C)c1NCc1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LERONRRZTDWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5O4/c1-26(2,3)25(34)32-24(28-15-18-5-7-20(27)8-6-18)23(35-4)22(29-32)19-9-10-31(16-19)21(33)17-30-11-13-36-14-12-30/h5-8,19,28H,9-17H2,1-4H3.
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 501.60 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 175789241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).