methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate

C24H38FN5O5 — CID 118313809

IUPACmethyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@H](C)N(C(=O)[C@H]2CNC[C@@H](CF)O2)C2CC2)nn1C1CCOCC1
InChIInChI=1S/C24H38FN5O5/c1-16(29(17-5-6-17)23(31)22-15-26-14-20(13-25)35-22)21-12-19(4-3-9-27-24(32)33-2)30(28-21)18-7-10-34-11-8-18/h12,16-18,20,22,26H,3-11,13-15H2,1-2H3,(H,27,32)/t16-,20+,22+/m0/s1
InChIKeyMDLCQLPZYKJZNF-SAWYMBPVSA-N
MW495.60 g/mol
LogP1.90
Rot. Bonds10

About methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate

methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate (PubChem CID 118313809) has the molecular formula C24H38FN5O5 and a molecular weight of 495.60 g/mol. Its IUPAC name is methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate
PubChem CID118313809
Molecular FormulaC24H38FN5O5
Molecular Weight495.60 g/mol
Exact Mass495.29
IUPAC Namemethyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@H](C)N(C(=O)[C@H]2CNC[C@@H](CF)O2)C2CC2)nn1C1CCOCC1
InChIInChI=1S/C24H38FN5O5/c1-16(29(17-5-6-17)23(31)22-15-26-14-20(13-25)35-22)21-12-19(4-3-9-27-24(32)33-2)30(28-21)18-7-10-34-11-8-18/h12,16-18,20,22,26H,3-11,13-15H2,1-2H3,(H,27,32)/t16-,20+,22+/m0/s1
InChIKeyMDLCQLPZYKJZNF-SAWYMBPVSA-N
XLogP1.90
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate (CID 118313809) is methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@H](C)N(C(=O)[C@H]2CNC[C@@H](CF)O2)C2CC2)nn1C1CCOCC1.
What is the InChIKey of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate?
The InChIKey is MDLCQLPZYKJZNF-SAWYMBPVSA-N. The full InChI is InChI=1S/C24H38FN5O5/c1-16(29(17-5-6-17)23(31)22-15-26-14-20(13-25)35-22)21-12-19(4-3-9-27-24(32)33-2)30(28-21)18-7-10-34-11-8-18/h12,16-18,20,22,26H,3-11,13-15H2,1-2H3,(H,27,32)/t16-,20+,22+/m0/s1.
What are the key properties of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate?
methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate has a molecular weight of 495.60 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 118313809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).