methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate

C23H26ClFN2O4 — CID 118695617

IUPACmethyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate
SMILESCOC(=O)C(CC1CC1)c1ccc(-c2c(NC(=O)OC(C)(C)C)ccc(Cl)c2F)cn1
InChIInChI=1S/C23H26ClFN2O4/c1-23(2,3)31-22(29)27-18-10-8-16(24)20(25)19(18)14-7-9-17(26-12-14)15(21(28)30-4)11-13-5-6-13/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,27,29)
InChIKeyMAZODMCAUOPLHK-UHFFFAOYSA-N
MW448.92 g/mol
LogP5.94
Rot. Bonds6

About methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate

methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate (PubChem CID 118695617) has the molecular formula C23H26ClFN2O4 and a molecular weight of 448.92 g/mol. Its IUPAC name is methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate
PubChem CID118695617
Molecular FormulaC23H26ClFN2O4
Molecular Weight448.92 g/mol
Exact Mass448.16
IUPAC Namemethyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate
SMILESCOC(=O)C(CC1CC1)c1ccc(-c2c(NC(=O)OC(C)(C)C)ccc(Cl)c2F)cn1
InChIInChI=1S/C23H26ClFN2O4/c1-23(2,3)31-22(29)27-18-10-8-16(24)20(25)19(18)14-7-9-17(26-12-14)15(21(28)30-4)11-13-5-6-13/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,27,29)
InChIKeyMAZODMCAUOPLHK-UHFFFAOYSA-N
XLogP5.94
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

MAT-POS-1e5f28a7-1
CID 156907080
methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate
CID 169408227
2-(2-Pyridinyl)ethyl 4-chloro-2-(trifluoromethyl)phenylcarbamate
CID 3350634
(4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one
CID 58626767
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylpentanoate
CID 118260753
methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate
CID 118260764
2-[5-[3-Chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid
CID 118694108
Methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate
CID 118694127
2-[5-[3-Chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid
CID 118695609
[2-[4-(Methoxycarbonylamino)phenyl]-2-oxoethyl] 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate
CID 118695668
tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate
CID 118696706
Methyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylpentanoate
CID 123604205

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate?
The IUPAC name of methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate (CID 118695617) is methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate?
The canonical SMILES for methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate is COC(=O)C(CC1CC1)c1ccc(-c2c(NC(=O)OC(C)(C)C)ccc(Cl)c2F)cn1.
What is the InChIKey of methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate?
The InChIKey is MAZODMCAUOPLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O4/c1-23(2,3)31-22(29)27-18-10-8-16(24)20(25)19(18)14-7-9-17(26-12-14)15(21(28)30-4)11-13-5-6-13/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,27,29).
What are the key properties of methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate?
methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate has a molecular weight of 448.92 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 118695617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).