methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate

C28H32FN5O5 — CID 168928472

IUPACmethyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)NCCC4(C)CC4)c(F)cc3C)cc(OCCO)n2)ccn1
InChIInChI=1S/C28H32FN5O5/c1-17-12-21(29)23(33-26(36)31-9-7-28(2)5-6-28)16-20(17)19-13-22(32-25(15-19)39-11-10-35)18-4-8-30-24(14-18)34-27(37)38-3/h4,8,12-16,35H,5-7,9-11H2,1-3H3,(H,30,34,37)(H2,31,33,36)
InChIKeyBPOVZQHARAJODN-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.12
Rot. Bonds10

About methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate

methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 168928472) has the molecular formula C28H32FN5O5 and a molecular weight of 537.59 g/mol. Its IUPAC name is methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate
PubChem CID168928472
Molecular FormulaC28H32FN5O5
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC Namemethyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)NCCC4(C)CC4)c(F)cc3C)cc(OCCO)n2)ccn1
InChIInChI=1S/C28H32FN5O5/c1-17-12-21(29)23(33-26(36)31-9-7-28(2)5-6-28)16-20(17)19-13-22(32-25(15-19)39-11-10-35)18-4-8-30-24(14-18)34-27(37)38-3/h4,8,12-16,35H,5-7,9-11H2,1-3H3,(H,30,34,37)(H2,31,33,36)
InChIKeyBPOVZQHARAJODN-UHFFFAOYSA-N
XLogP5.12
TPSA134.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate (CID 168928472) is methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)NCCC4(C)CC4)c(F)cc3C)cc(OCCO)n2)ccn1.
What is the InChIKey of methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is BPOVZQHARAJODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O5/c1-17-12-21(29)23(33-26(36)31-9-7-28(2)5-6-28)16-20(17)19-13-22(32-25(15-19)39-11-10-35)18-4-8-30-24(14-18)34-27(37)38-3/h4,8,12-16,35H,5-7,9-11H2,1-3H3,(H,30,34,37)(H2,31,33,36).
What are the key properties of methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 537.59 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[4-fluoro-2-methyl-5-[2-(1-methylcyclopropyl)ethylcarbamoylamino]phenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 168928472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).