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

C25H40FN5O6 — CID 118313263

IUPACmethyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate
SMILESCOC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@@H](C)c2nn(CCCNC(=O)OC)c(C3CCOCC3)c2F)CN1
InChIInChI=1S/C25H40FN5O6/c1-16(31(19-5-6-19)24(32)20-13-28-18(14-34-2)15-37-20)22-21(26)23(17-7-11-36-12-8-17)30(29-22)10-4-9-27-25(33)35-3/h16-20,28H,4-15H2,1-3H3,(H,27,33)/t16-,18-,20+/m0/s1
InChIKeyITWCQWZLVPKBQW-XKGZKEIXSA-N
MW525.62 g/mol
LogP1.72
Rot. Bonds11

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

methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate (PubChem CID 118313263) has the molecular formula C25H40FN5O6 and a molecular weight of 525.62 g/mol. Its IUPAC name is methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate
PubChem CID118313263
Molecular FormulaC25H40FN5O6
Molecular Weight525.62 g/mol
Exact Mass525.30
IUPAC Namemethyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate
SMILESCOC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@@H](C)c2nn(CCCNC(=O)OC)c(C3CCOCC3)c2F)CN1
InChIInChI=1S/C25H40FN5O6/c1-16(31(19-5-6-19)24(32)20-13-28-18(14-34-2)15-37-20)22-21(26)23(17-7-11-36-12-8-17)30(29-22)10-4-9-27-25(33)35-3/h16-20,28H,4-15H2,1-3H3,(H,27,33)/t16-,18-,20+/m0/s1
InChIKeyITWCQWZLVPKBQW-XKGZKEIXSA-N
XLogP1.72
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate (CID 118313263) is methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate is COC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@@H](C)c2nn(CCCNC(=O)OC)c(C3CCOCC3)c2F)CN1.
What is the InChIKey of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate?
The InChIKey is ITWCQWZLVPKBQW-XKGZKEIXSA-N. The full InChI is InChI=1S/C25H40FN5O6/c1-16(31(19-5-6-19)24(32)20-13-28-18(14-34-2)15-37-20)22-21(26)23(17-7-11-36-12-8-17)30(29-22)10-4-9-27-25(33)35-3/h16-20,28H,4-15H2,1-3H3,(H,27,33)/t16-,18-,20+/m0/s1.
What are the key properties of methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate?
methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate has a molecular weight of 525.62 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 118313263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).