methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate

C25H34FN5O4 — CID 118313884

IUPACmethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1cccc(F)c1
InChIInChI=1S/C25H34FN5O4/c1-16-14-27-15-23(35-16)24(32)30(19-9-10-19)17(2)22-13-21(8-5-11-28-25(33)34-3)31(29-22)20-7-4-6-18(26)12-20/h4,6-7,12-13,16-17,19,23,27H,5,8-11,14-15H2,1-3H3,(H,28,33)/t16-,17-,23-/m1/s1
InChIKeyQYKRETVQQRNKRR-SEPYTNNBSA-N
MW487.58 g/mol
LogP2.73
Rot. Bonds9

About methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate (PubChem CID 118313884) has the molecular formula C25H34FN5O4 and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate
PubChem CID118313884
Molecular FormulaC25H34FN5O4
Molecular Weight487.58 g/mol
Exact Mass487.26
IUPAC Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1cccc(F)c1
InChIInChI=1S/C25H34FN5O4/c1-16-14-27-15-23(35-16)24(32)30(19-9-10-19)17(2)22-13-21(8-5-11-28-25(33)34-3)31(29-22)20-7-4-6-18(26)12-20/h4,6-7,12-13,16-17,19,23,27H,5,8-11,14-15H2,1-3H3,(H,28,33)/t16-,17-,23-/m1/s1
InChIKeyQYKRETVQQRNKRR-SEPYTNNBSA-N
XLogP2.73
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate (CID 118313884) is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1cccc(F)c1.
What is the InChIKey of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate?
The InChIKey is QYKRETVQQRNKRR-SEPYTNNBSA-N. The full InChI is InChI=1S/C25H34FN5O4/c1-16-14-27-15-23(35-16)24(32)30(19-9-10-19)17(2)22-13-21(8-5-11-28-25(33)34-3)31(29-22)20-7-4-6-18(26)12-20/h4,6-7,12-13,16-17,19,23,27H,5,8-11,14-15H2,1-3H3,(H,28,33)/t16-,17-,23-/m1/s1.
What are the key properties of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate?
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate has a molecular weight of 487.58 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-(3-fluorophenyl)pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 118313884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).