[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone

C23H30ClFN6O2 — CID 158284480

IUPAC[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESNC1=NN=C(N2CCC(N3C[C@H](C(=O)N4CC(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H30ClFN6O2/c24-16-3-1-15(2-4-16)9-19-14-33-20(23(32)30-11-17(25)12-30)13-31(19)18-5-7-29(8-6-18)22-10-21(26)27-28-22/h1-4,17-20H,5-14H2,(H2,26,27)/t19-,20+/m0/s1
InChIKeySPQUTPANQUEFDR-VQTJNVASSA-N
MW476.98 g/mol
LogP1.67
Rot. Bonds4

About [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone

[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 158284480) has the molecular formula C23H30ClFN6O2 and a molecular weight of 476.98 g/mol. Its IUPAC name is [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
PubChem CID158284480
Molecular FormulaC23H30ClFN6O2
Molecular Weight476.98 g/mol
Exact Mass476.21
IUPAC Name[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESNC1=NN=C(N2CCC(N3C[C@H](C(=O)N4CC(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H30ClFN6O2/c24-16-3-1-15(2-4-16)9-19-14-33-20(23(32)30-11-17(25)12-30)13-31(19)18-5-7-29(8-6-18)22-10-21(26)27-28-22/h1-4,17-20H,5-14H2,(H2,26,27)/t19-,20+/m0/s1
InChIKeySPQUTPANQUEFDR-VQTJNVASSA-N
XLogP1.67
TPSA86.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone?
The IUPAC name of [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone (CID 158284480) is [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone.
What is the SMILES notation for [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone?
The canonical SMILES for [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone is NC1=NN=C(N2CCC(N3C[C@H](C(=O)N4CC(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone?
The InChIKey is SPQUTPANQUEFDR-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30ClFN6O2/c24-16-3-1-15(2-4-16)9-19-14-33-20(23(32)30-11-17(25)12-30)13-31(19)18-5-7-29(8-6-18)22-10-21(26)27-28-22/h1-4,17-20H,5-14H2,(H2,26,27)/t19-,20+/m0/s1.
What are the key properties of [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone?
[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 476.98 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 158284480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).