methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate

C25H33F2N5O4 — CID 118313885

IUPACmethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CN[C@@H](CF)CO2)C2CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H33F2N5O4/c1-16(31(19-9-10-19)24(33)23-14-29-18(13-26)15-36-23)22-12-21(4-3-11-28-25(34)35-2)32(30-22)20-7-5-17(27)6-8-20/h5-8,12,16,18-19,23,29H,3-4,9-11,13-15H2,1-2H3,(H,28,34)/t16-,18+,23-/m1/s1
InChIKeyKJRLXZSHCHANOB-WLENULPWSA-N
MW505.57 g/mol
LogP2.68
Rot. Bonds10

About methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate (PubChem CID 118313885) has the molecular formula C25H33F2N5O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate
PubChem CID118313885
Molecular FormulaC25H33F2N5O4
Molecular Weight505.57 g/mol
Exact Mass505.25
IUPAC Namemethyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CN[C@@H](CF)CO2)C2CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H33F2N5O4/c1-16(31(19-9-10-19)24(33)23-14-29-18(13-26)15-36-23)22-12-21(4-3-11-28-25(34)35-2)32(30-22)20-7-5-17(27)6-8-20/h5-8,12,16,18-19,23,29H,3-4,9-11,13-15H2,1-2H3,(H,28,34)/t16-,18+,23-/m1/s1
InChIKeyKJRLXZSHCHANOB-WLENULPWSA-N
XLogP2.68
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.68
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,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate (CID 118313885) is methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CN[C@@H](CF)CO2)C2CC2)nn1-c1ccc(F)cc1.
What is the InChIKey of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate?
The InChIKey is KJRLXZSHCHANOB-WLENULPWSA-N. The full InChI is InChI=1S/C25H33F2N5O4/c1-16(31(19-9-10-19)24(33)23-14-29-18(13-26)15-36-23)22-12-21(4-3-11-28-25(34)35-2)32(30-22)20-7-5-17(27)6-8-20/h5-8,12,16,18-19,23,29H,3-4,9-11,13-15H2,1-2H3,(H,28,34)/t16-,18+,23-/m1/s1.
What are the key properties of methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate?
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate has a molecular weight of 505.57 g/mol, XLogP of 2.68, 10 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,5R)-5-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(4-fluorophenyl)pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 118313885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).