N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

C18H23BrF3N3O3 — CID 90214908

IUPACN-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCC/C(CO)=C(/N)C(C)(NC(=O)c1cc(OCC(F)(F)F)c(Br)cn1)C1CC1
InChIInChI=1S/C18H23BrF3N3O3/c1-3-10(8-26)15(23)17(2,11-4-5-11)25-16(27)13-6-14(12(19)7-24-13)28-9-18(20,21)22/h6-7,11,26H,3-5,8-9,23H2,1-2H3,(H,25,27)/b15-10-
InChIKeyQSTWTWCIKQWOJG-GDNBJRDFSA-N
MW466.30 g/mol
LogP3.30
Rot. Bonds8

About N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 90214908) has the molecular formula C18H23BrF3N3O3 and a molecular weight of 466.30 g/mol. Its IUPAC name is N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
PubChem CID90214908
Molecular FormulaC18H23BrF3N3O3
Molecular Weight466.30 g/mol
Exact Mass465.09
IUPAC NameN-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCC/C(CO)=C(/N)C(C)(NC(=O)c1cc(OCC(F)(F)F)c(Br)cn1)C1CC1
InChIInChI=1S/C18H23BrF3N3O3/c1-3-10(8-26)15(23)17(2,11-4-5-11)25-16(27)13-6-14(12(19)7-24-13)28-9-18(20,21)22/h6-7,11,26H,3-5,8-9,23H2,1-2H3,(H,25,27)/b15-10-
InChIKeyQSTWTWCIKQWOJG-GDNBJRDFSA-N
XLogP3.30
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 90214908) is N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is CC/C(CO)=C(/N)C(C)(NC(=O)c1cc(OCC(F)(F)F)c(Br)cn1)C1CC1.
What is the InChIKey of N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The InChIKey is QSTWTWCIKQWOJG-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H23BrF3N3O3/c1-3-10(8-26)15(23)17(2,11-4-5-11)25-16(27)13-6-14(12(19)7-24-13)28-9-18(20,21)22/h6-7,11,26H,3-5,8-9,23H2,1-2H3,(H,25,27)/b15-10-.
What are the key properties of N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 466.30 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-amino-2-cyclopropyl-4-(hydroxymethyl)hex-3-en-2-yl]-5-bromo-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 90214908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).