methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate

C27H28F3N5O5 — CID 168928424

IUPACmethyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)N4CCC(C(F)(F)F)C4)ccc3C)cc(OCCO)n2)ccn1
InChIInChI=1S/C27H28F3N5O5/c1-16-3-4-20(32-25(37)35-8-6-19(15-35)27(28,29)30)14-21(16)18-11-22(33-24(13-18)40-10-9-36)17-5-7-31-23(12-17)34-26(38)39-2/h3-5,7,11-14,19,36H,6,8-10,15H2,1-2H3,(H,32,37)(H,31,34,38)
InChIKeyZPDLWHBEGIJOSB-UHFFFAOYSA-N
MW559.55 g/mol
LogP5.08
Rot. Bonds7

About methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate

methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 168928424) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate
PubChem CID168928424
Molecular FormulaC27H28F3N5O5
Molecular Weight559.55 g/mol
Exact Mass559.20
IUPAC Namemethyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)N4CCC(C(F)(F)F)C4)ccc3C)cc(OCCO)n2)ccn1
InChIInChI=1S/C27H28F3N5O5/c1-16-3-4-20(32-25(37)35-8-6-19(15-35)27(28,29)30)14-21(16)18-11-22(33-24(13-18)40-10-9-36)17-5-7-31-23(12-17)34-26(38)39-2/h3-5,7,11-14,19,36H,6,8-10,15H2,1-2H3,(H,32,37)(H,31,34,38)
InChIKeyZPDLWHBEGIJOSB-UHFFFAOYSA-N
XLogP5.08
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate (CID 168928424) is methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)N4CCC(C(F)(F)F)C4)ccc3C)cc(OCCO)n2)ccn1.
What is the InChIKey of methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is ZPDLWHBEGIJOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-16-3-4-20(32-25(37)35-8-6-19(15-35)27(28,29)30)14-21(16)18-11-22(33-24(13-18)40-10-9-36)17-5-7-31-23(12-17)34-26(38)39-2/h3-5,7,11-14,19,36H,6,8-10,15H2,1-2H3,(H,32,37)(H,31,34,38).
What are the key properties of methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate?
methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 559.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-(2-hydroxyethoxy)-4-[2-methyl-5-[[3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 168928424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).