[4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone

C28H28F4N4O4 — CID 166807722

IUPAC[4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC(O)(c3cc(C(C)(C)O)c(F)c(-c4ccc(F)cc4)n3)C2(F)F)cc(/C=C(/C)N)c1N
InChIInChI=1S/C28H28F4N4O4/c1-14(33)9-16-10-17(11-20(40-4)23(16)34)25(37)36-13-27(39,28(36,31)32)21-12-19(26(2,3)38)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,38-39H,13,33-34H2,1-4H3/b14-9-
InChIKeyXTWYCJPCYCJASB-ZROIWOOFSA-N
MW560.55 g/mol
LogP4.10
Rot. Bonds6

About [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone

[4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone (PubChem CID 166807722) has the molecular formula C28H28F4N4O4 and a molecular weight of 560.55 g/mol. Its IUPAC name is [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone
PubChem CID166807722
Molecular FormulaC28H28F4N4O4
Molecular Weight560.55 g/mol
Exact Mass560.20
IUPAC Name[4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC(O)(c3cc(C(C)(C)O)c(F)c(-c4ccc(F)cc4)n3)C2(F)F)cc(/C=C(/C)N)c1N
InChIInChI=1S/C28H28F4N4O4/c1-14(33)9-16-10-17(11-20(40-4)23(16)34)25(37)36-13-27(39,28(36,31)32)21-12-19(26(2,3)38)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,38-39H,13,33-34H2,1-4H3/b14-9-
InChIKeyXTWYCJPCYCJASB-ZROIWOOFSA-N
XLogP4.10
TPSA134.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone?
The IUPAC name of [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone (CID 166807722) is [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone.
What is the SMILES notation for [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone?
The canonical SMILES for [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone is COc1cc(C(=O)N2CC(O)(c3cc(C(C)(C)O)c(F)c(-c4ccc(F)cc4)n3)C2(F)F)cc(/C=C(/C)N)c1N.
What is the InChIKey of [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone?
The InChIKey is XTWYCJPCYCJASB-ZROIWOOFSA-N. The full InChI is InChI=1S/C28H28F4N4O4/c1-14(33)9-16-10-17(11-20(40-4)23(16)34)25(37)36-13-27(39,28(36,31)32)21-12-19(26(2,3)38)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,38-39H,13,33-34H2,1-4H3/b14-9-.
What are the key properties of [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone?
[4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone has a molecular weight of 560.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxyphenyl]-[2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-hydroxyazetidin-1-yl]methanone is sourced from PubChem (CID 166807722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).