methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate

C21H24ClFN4O6 — CID 163659285

IUPACmethyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC)c1ccc(Nc2cc(Cl)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C21H24ClFN4O6/c1-21(2,31)16(23)11-25-18(28)14-10-24-17(22)9-15(14)26-12-5-7-13(8-6-12)27(19(29)32-3)20(30)33-4/h5-10,16,31H,11H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1
InChIKeyISZGODUVWONBTQ-MRXNPFEDSA-N
MW482.90 g/mol
LogP3.66
Rot. Bonds7

About methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate

methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate (PubChem CID 163659285) has the molecular formula C21H24ClFN4O6 and a molecular weight of 482.90 g/mol. Its IUPAC name is methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate
PubChem CID163659285
Molecular FormulaC21H24ClFN4O6
Molecular Weight482.90 g/mol
Exact Mass482.14
IUPAC Namemethyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC)c1ccc(Nc2cc(Cl)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
InChIInChI=1S/C21H24ClFN4O6/c1-21(2,31)16(23)11-25-18(28)14-10-24-17(22)9-15(14)26-12-5-7-13(8-6-12)27(19(29)32-3)20(30)33-4/h5-10,16,31H,11H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1
InChIKeyISZGODUVWONBTQ-MRXNPFEDSA-N
XLogP3.66
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate?
The IUPAC name of methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate (CID 163659285) is methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate.
What is the SMILES notation for methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate?
The canonical SMILES for methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate is COC(=O)N(C(=O)OC)c1ccc(Nc2cc(Cl)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1.
What is the InChIKey of methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate?
The InChIKey is ISZGODUVWONBTQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24ClFN4O6/c1-21(2,31)16(23)11-25-18(28)14-10-24-17(22)9-15(14)26-12-5-7-13(8-6-12)27(19(29)32-3)20(30)33-4/h5-10,16,31H,11H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1.
What are the key properties of methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate?
methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate has a molecular weight of 482.90 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]phenyl]-N-methoxycarbonylcarbamate is sourced from PubChem (CID 163659285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).