4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide

C30H32F4N4O4 — CID 166807683

IUPAC4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide
SMILESC/C(N)=C/c1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc(OC(F)F)c1N
InChIInChI=1S/C30H32F4N4O4/c1-15(35)10-17-11-18(12-22(25(17)36)42-28(33)34)27(39)37-14-30(41,19-6-7-19)23-13-21(29(2,3)40)24(32)26(38-23)16-4-8-20(31)9-5-16/h4-5,8-13,19,28,40-41H,6-7,14,35-36H2,1-3H3,(H,37,39)/b15-10-
InChIKeyODLAOUBNNFMENR-GDNBJRDFSA-N
MW588.60 g/mol
LogP4.78
Rot. Bonds10

About 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide

4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide (PubChem CID 166807683) has the molecular formula C30H32F4N4O4 and a molecular weight of 588.60 g/mol. Its IUPAC name is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide.

Molecular Properties

Compound Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide
PubChem CID166807683
Molecular FormulaC30H32F4N4O4
Molecular Weight588.60 g/mol
Exact Mass588.24
IUPAC Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide
SMILESC/C(N)=C/c1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc(OC(F)F)c1N
InChIInChI=1S/C30H32F4N4O4/c1-15(35)10-17-11-18(12-22(25(17)36)42-28(33)34)27(39)37-14-30(41,19-6-7-19)23-13-21(29(2,3)40)24(32)26(38-23)16-4-8-20(31)9-5-16/h4-5,8-13,19,28,40-41H,6-7,14,35-36H2,1-3H3,(H,37,39)/b15-10-
InChIKeyODLAOUBNNFMENR-GDNBJRDFSA-N
XLogP4.78
TPSA143.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.60
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide?
The IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide (CID 166807683) is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide.
What is the SMILES notation for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide?
The canonical SMILES for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide is C/C(N)=C/c1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc(OC(F)F)c1N.
What is the InChIKey of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide?
The InChIKey is ODLAOUBNNFMENR-GDNBJRDFSA-N. The full InChI is InChI=1S/C30H32F4N4O4/c1-15(35)10-17-11-18(12-22(25(17)36)42-28(33)34)27(39)37-14-30(41,19-6-7-19)23-13-21(29(2,3)40)24(32)26(38-23)16-4-8-20(31)9-5-16/h4-5,8-13,19,28,40-41H,6-7,14,35-36H2,1-3H3,(H,37,39)/b15-10-.
What are the key properties of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide?
4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide has a molecular weight of 588.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 5 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]-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-(difluoromethoxy)benzamide is sourced from PubChem (CID 166807683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).